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HighNESS_DeuteratedGraphiteOxide_small_model_sg1_C8O3D2.ncmat
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HighNESS_DeuteratedGraphiteOxide_small_model_sg1_C8O3D2.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(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 4.98359 4.99539 9.77905
angles 87.6204 85.0837 60.225
@SPACEGROUP
1
@ATOMPOSITIONS
C .116285 .525666 .992833
C .117807 .025079 .98509
C .190026 .357959 .541729
C .202285 .864283 .499183
C .370189 .529768 .525851
C .381957 .019154 .501637
C .44687 .363874 .018884
C .467412 .863859 .955908
C .615382 .015391 .034821
C .622806 .530171 .003193
C .704155 .864577 .49117
C .712648 .358127 .510323
C .882612 .018034 .496457
C .892345 .520172 .461987
C .961377 .860126 .996167
C .964773 .35738 .990011
D .266914 .221229 .733098
D .549248 .13265 .228483
D .566178 .720946 .758513
D .839606 .626972 .265096
O .087399 .371023 .682776
O .495486 .497455 .137956
O .545142 .892787 .814425
O .55169 .458582 .645301
O .575471 .954437 .178262
O .995454 .461454 .32102
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_deuterated_no-symmetry.dat", atom with label "C")
element C
fraction 8/13
type vdos
vdos_egrid .00643979 .00693572 .00743166 .0079276 .00842353 .00891947
.00941541 .00991135 .0104073 .0109032 .0113992 .0118951 .012391 .012887
.0133829 .0138788 .0143748 .0148707 .0153666 .0158626 .0163585 .0168545
.0173504 .0178463 .0183423 .0188382 .0193341 .0198301 .020326 .020822
.0213179 .0218138 .0223098 .0228057 .0233016 .0237976 .0242935 .0247894
.0252854 .0257813 .0262773 .0267732 .0272691 .0277651 .028261 .0287569
.0292529 .0297488 .0302448 .0307407 .0312366 .0317326 .0322285 .0327244
.0332204 .0337163 .0342122 .0347082 .0352041 .0357001 .036196 .0366919
.0371879 .0376838 .0381797 .0386757 .0391716 .0396676 .0401635 .0406594
.0411554 .0416513 .0421472 .0426432 .0431391 .043635 .044131 .0446269
.0451229 .0456188 .0461147 .0466107 .0471066 .0476025 .0480985 .0485944
.0490904 .0495863 .0500822 .0505782 .0510741 .05157 .052066 .0525619 .0530578
.0535538 .0540497 .0545457 .0550416 .0555375 .0560335 .0565294 .0570253
.0575213 .0580172 .0585132 .0590091 .059505 .060001 .0604969 .0609928
.0614888 .0619847 .0624806 .0629766 .0634725 .0639685 .0644644 .0649603
.0654563 .0659522 .0664481 .0669441 .06744 .0679359 .0684319 .0689278
.0694238 .0699197 .0704156 .0709116 .0714075 .0719034 .0723994 .0728953
.0733913 .0738872 .0743831 .0748791 .075375 .0758709 .0763669 .0768628
.0773587 .0778547 .0783506 .0788466 .0793425 .0798384 .0803344 .0808303
.0813262 .0818222 .0823181 .0828141 .08331 .0838059 .0843019 .0847978
.0852937 .0857897 .0862856 .0867815 .0872775 .0877734 .0882694 .0887653
.0892612 .0897572 .0902531 .090749 .091245 .0917409 .0922369 .0927328
.0932287 .0937247 .0942206 .0947165 .0952125 .0957084 .0962043 .0967003
.0971962 .0976922 .0981881 .098684 .09918 .0996759 .100172 .100668 .101164
.10166 .102156 .102652 .103147 .103643 .104139 .104635 .105131 .105627
.106123 .106619 .107115 .107611 .108107 .108603 .109099 .109595 .110091
.110587 .111082 .111578 .112074 .11257 .113066 .113562 .114058 .114554 .11505
.115546 .116042 .116538 .117034 .11753 .118026 .118522 .119017 .119513
.120009 .120505 .121001 .121497 .121993 .122489 .122985 .123481 .123977
.124473 .124969 .125465 .125961 .126456 .126952 .127448 .127944 .12844
.128936 .129432 .129928 .130424 .13092 .131416 .131912 .132408 .132904 .1334
.133896 .134391 .134887 .135383 .135879 .136375 .136871 .137367 .137863
.138359 .138855 .139351 .139847 .140343 .140839 .141335 .141831 .142326
.142822 .143318 .143814 .14431 .144806 .145302 .145798 .146294 .14679 .147286
.147782 .148278 .148774 .14927 .149766 .150261 .150757 .151253 .151749
.152245 .152741 .153237 .153733 .154229 .154725 .155221 .155717 .156213
.156709 .157205 .157701 .158196 .158692 .159188 .159684 .16018 .160676
.161172 .161668 .162164 .16266 .163156 .163652 .164148 .164644 .16514 .165635
.166131 .166627 .167123 .167619 .168115 .168611 .169107 .169603 .170099
.170595 .171091 .171587 .172083 .172579 .173075 .17357 .174066 .174562
.175058 .175554 .17605 .176546 .177042 .177538 .178034 .17853 .179026 .179522
.180018 .180514 .18101 .181505 .182001 .182497 .182993 .183489 .183985
.184481 .184977 .185473 .185969 .186465 .186961 .187457 .187953 .188449
.188945 .18944 .189936 .190432 .190928 .191424 .19192 .192416 .192912 .193408
.193904 .1944 .194896 .195392 .195888 .196384 .19688 .197375 .197871 .198367
.198863 .199359 .199855 .200351 .200847 .201343 .201839 .202335 .202831
.203327 .203823 .204319 .204815 .20531 .205806 .206302 .206798 .207294 .20779
.208286 .208782 .209278 .209774 .21027 .210766 .211262 .211758 .212254
.212749 .213245 .213741 .214237 .214733 .215229 .215725 .216221 .216717
.217213 .217709 .218205 .218701 .219197 .219693 .220189 .220684 .22118
.221676 .222172 .222668 .223164 .22366 .224156 .224652 .225148 .225644 .22614
.226636 .227132 .227628 .228124 .228619 .229115 .229611 .230107 .230603
.231099 .231595 .232091 .232587 .233083 .233579 .234075 .234571 .235067
.235563 .236059 .236554 .23705 .237546 .238042 .238538 .239034 .23953 .240026
.240522 .241018 .241514 .24201 .242506 .243002 .243498 .243994 .244489
.244985 .245481 .245977 .246473 .246969 .247465 .247961 .248457 .248953
.249449 .249945 .250441 .250937 .251433 .251928 .252424 .25292 .253416
.253912 .254408 .254904 .2554 .255896 .256392 .256888 .257384 .25788 .258376
.258872 .259368 .259863 .260359 .260855 .261351 .261847 .262343 .262839
.263335 .263831 .264327 .264823 .265319 .265815 .266311 .266807 .267303
.267798 .268294 .26879 .269286 .269782 .270278 .270774 .27127 .271766 .272262
.272758 .273254 .27375 .274246 .274742 .275238 .275733 .276229 .276725
.277221 .277717 .278213 .278709 .279205 .279701 .280197 .280693 .281189
.281685 .282181 .282677 .283173 .283668 .284164 .28466 .285156 .285652
.286148 .286644 .28714 .287636 .288132 .288628 .289124 .28962 .290116 .290612
.291108 .291603 .292099 .292595 .293091 .293587 .294083 .294579 .295075
.295571 .296067 .296563 .297059 .297555 .298051 .298547 .299042 .299538
.300034 .30053 .301026 .301522 .302018 .302514 .30301 .303506 .304002 .304498
.304994 .30549 .305986 .306482 .306977 .307473 .307969 .308465 .308961
.309457 .309953 .310449 .310945 .311441 .311937 .312433 .312929 .313425
.313921 .314417 .314912 .315408 .315904 .3164 .316896 .317392 .317888 .318384
.31888 .319376 .319872 .320368 .320864
vdos_density .000104677 .000131786 .000149388 .000151465 .00015353 .000151612
.000148813 .000151934 .00016469 .000221743 .00034593 .000487427 .000559381
.000509975 .000415825 .000320518 .000266199 .000245363 .000234299 .000222781
.000206041 .000218076 .000210016 .000207242 .000236087 .000287802 .000314721
.000312682 .000307398 .000314938 .000356845 .000319496 .000217316 .00015568
.000219681 .000299773 .0002924 .000286342 .000303737 .000333055 .00028891
.00020593 .000178147 .000208407 .000251372 .000295259 .000325592 .000318274
.000271078 .000221413 .000187143 .000181233 .00022254 .000323768 .000355388
.00030663 .000277034 .000311699 .000352863 .000330862 .000298101 .000331329
.000372809 .000328995 .000280561 .0002165 .000231171 .000325849 .000342303
.000287324 .000291376 .000355329 .000452851 .000524132 .000462339 .000383364
.000334752 .000376369 .00043146 .000430797 .000451046 .000458954 .00040086
.000334704 .000288723 .000300691 .000401901 .000537533 .000474925 .000502072
.000568786 .000569014 .000544263 .000474547 .000397735 .00033852 .000414976
.000450561 .000436633 .000472502 .000599389 .000669259 .000634761 .000663868
.000596047 .000539509 .000487645 .000415752 .000516062 .000634903 .000689639
.000764343 .000750214 .000697215 .000577272 .000570473 .000715823 .000745388
.000570977 .000443132 .000374537 .000317785 .000390895 .000521184 .000534121
.000691391 .000732711 .00062101 .000578127 .000525693 .000455922 .000496861
.000496067 .000474397 .00066194 .00104762 .00121619 .00112683 .000964127
.000921472 .000789141 .000843626 .000726197 .000610956 .000780461 .000715277
.00051674 .000617093 .000739604 .000777032 .000893879 .000915564 .000960568
.00103465 .00110305 .000985915 .000930937 .000884703 .000891298 .00100106
.000995977 .000994458 .00113587 .00103547 .000911624 .000837836 .00077463
.00100686 .00119584 .00116497 .00102072 .000846544 .000668372 .000693972
.00126312 .00172298 .00147975 .0011368 .000801471 .000655811 .000784152
.00116315 .00122558 .000994192 .00084222 .00079608 .00106007 .00146376
.00154995 .00126628 .000977091 .000809855 .000668811 .0005749 .000473505
.000476374 .000468962 .000419389 .000431768 .000510772 .000510856 .000439649
.000510527 .000539193 .000458772 .00048262 .000495111 .000487133 .000447995
.000459959 .000520078 .000747597 .0010516 .00124524 .00114476 .000999003
.000778247 .000571466 .000587059 .000590688 .00064878 .00070134 .000620251
.000571851 .000545267 .000485501 .000449944 .000440296 .000411388 .000389329
.000443192 .000520251 .000481463 .000420365 .000456786 .000466969 .000510979
.000565656 .000532943 .000506187 .000694705 .00118484 .00142137 .00112985
.00079603 .000741166 .000935603 .00103549 .00110446 .00123286 .00110325
.000967217 .000928005 .000862556 .00101496 .00134225 .00145683 .00141959
.00120697 .00101297 .00108024 .00145151 .00201972 .00176935 .00132276
.00101718 .00070529 .000457138 .000415804 .000420238 .000442545 .00045533
.000421579 .000422243 .00036811 .000396728 .000431098 .000519882 .000525633
.000412832 .000447676 .000622799 .000647107 .000727555 .000680621 .000600787
.000643355 .000848373 .000881024 .000756399 .00104709 .00169824 .0019422
.00199757 .00172369 .00112009 .000969127 .000896913 .000931985 .000754639
.000496594 .000470101 .00042469 .000410922 .000441727 .000511589 .000733698
.00112315 .00145457 .00154846 .00141557 .0012367 .00114716 .00105855
.000904498 .000839893 .000771334 .000785573 .000911047 .00125963 .00166746
.00127667 .000609849 .000234106 7.21271e-05 9.79548e-05 .000225862 .000265578
.000462075 .000776618 .0010779 .00136252 .00134692 .00124465 .00129499
.00120079 .00138421 .00134451 .00110557 .00103586 .000940214 .000778434
.000727421 .000747217 .000818538 .000993596 .000828018 .000218692 1.61856e-05
6.17573e-05 .000211835 .000347955 .000387769 .000319255 .000364289 .000384308
.000402863 .000486867 .000418266 .000455733 .000518679 .000773165 .00106086
.00118812 .00132139 .00114756 .00104942 .00103497 .00103978 .000922477
.000798848 .000765521 .000543742 .000248116 6.97669e-05 5.21059e-06
6.64393e-08 1.28323e-10 3.60138e-14 1.43841e-18 8.07006e-24 6.30226e-30
6.80515e-37 1.01098e-44 2.05857e-53 5.72894e-63 2.17437e-73 1.12377e-84
1.95196e-88r180 1.95219e-88 1.01784e-80 6.31696e-70 5.3696e-60 6.26418e-51
1.00568e-42 2.23062e-35 6.87298e-29 2.96653e-23 1.81697e-18 1.6125e-14
2.14597e-11 4.52679e-09 1.63949e-07 1.12108e-06 1.58808e-06 4.91785e-07
3.15846e-08 2.33618e-08 3.07362e-07 9.25172e-07 8.49843e-07 2.07804e-07
1.11936e-07 5.3664e-07 6.45683e-07 3.51843e-07 2.1022e-07 1.28343e-07
4.68579e-08 7.11295e-09 1.73143e-09 1.47296e-09 3.77898e-10 2.22028e-11
2.59441e-13 4.92538e-16 1.35946e-19 5.22071e-24 2.74342e-29 1.95979e-35
1.89826e-42 2.49025e-50 4.4227e-59 1.06317e-68 3.45901e-79 1.96719e-88
1.95196e-88r5 2.90968e-84 3.52631e-73 5.83778e-63 1.3222e-53 4.10437e-45
1.74993e-37 1.02716e-30 8.32134e-25 9.32927e-20 1.45125e-15 3.14003e-12
9.47038e-10 3.98796e-08 2.34681e-07 1.93054e-07
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_deuterated_no-symmetry.dat", atom with label "D")
element D
fraction 2/13
type vdos
vdos_egrid .00643979 .00693572 .00743166 .0079276 .00842353 .00891947
.00941541 .00991135 .0104073 .0109032 .0113992 .0118951 .012391 .012887
.0133829 .0138788 .0143748 .0148707 .0153666 .0158626 .0163585 .0168545
.0173504 .0178463 .0183423 .0188382 .0193341 .0198301 .020326 .020822
.0213179 .0218138 .0223098 .0228057 .0233016 .0237976 .0242935 .0247894
.0252854 .0257813 .0262773 .0267732 .0272691 .0277651 .028261 .0287569
.0292529 .0297488 .0302448 .0307407 .0312366 .0317326 .0322285 .0327244
.0332204 .0337163 .0342122 .0347082 .0352041 .0357001 .036196 .0366919
.0371879 .0376838 .0381797 .0386757 .0391716 .0396676 .0401635 .0406594
.0411554 .0416513 .0421472 .0426432 .0431391 .043635 .044131 .0446269
.0451229 .0456188 .0461147 .0466107 .0471066 .0476025 .0480985 .0485944
.0490904 .0495863 .0500822 .0505782 .0510741 .05157 .052066 .0525619 .0530578
.0535538 .0540497 .0545457 .0550416 .0555375 .0560335 .0565294 .0570253
.0575213 .0580172 .0585132 .0590091 .059505 .060001 .0604969 .0609928
.0614888 .0619847 .0624806 .0629766 .0634725 .0639685 .0644644 .0649603
.0654563 .0659522 .0664481 .0669441 .06744 .0679359 .0684319 .0689278
.0694238 .0699197 .0704156 .0709116 .0714075 .0719034 .0723994 .0728953
.0733913 .0738872 .0743831 .0748791 .075375 .0758709 .0763669 .0768628
.0773587 .0778547 .0783506 .0788466 .0793425 .0798384 .0803344 .0808303
.0813262 .0818222 .0823181 .0828141 .08331 .0838059 .0843019 .0847978
.0852937 .0857897 .0862856 .0867815 .0872775 .0877734 .0882694 .0887653
.0892612 .0897572 .0902531 .090749 .091245 .0917409 .0922369 .0927328
.0932287 .0937247 .0942206 .0947165 .0952125 .0957084 .0962043 .0967003
.0971962 .0976922 .0981881 .098684 .09918 .0996759 .100172 .100668 .101164
.10166 .102156 .102652 .103147 .103643 .104139 .104635 .105131 .105627
.106123 .106619 .107115 .107611 .108107 .108603 .109099 .109595 .110091
.110587 .111082 .111578 .112074 .11257 .113066 .113562 .114058 .114554 .11505
.115546 .116042 .116538 .117034 .11753 .118026 .118522 .119017 .119513
.120009 .120505 .121001 .121497 .121993 .122489 .122985 .123481 .123977
.124473 .124969 .125465 .125961 .126456 .126952 .127448 .127944 .12844
.128936 .129432 .129928 .130424 .13092 .131416 .131912 .132408 .132904 .1334
.133896 .134391 .134887 .135383 .135879 .136375 .136871 .137367 .137863
.138359 .138855 .139351 .139847 .140343 .140839 .141335 .141831 .142326
.142822 .143318 .143814 .14431 .144806 .145302 .145798 .146294 .14679 .147286
.147782 .148278 .148774 .14927 .149766 .150261 .150757 .151253 .151749
.152245 .152741 .153237 .153733 .154229 .154725 .155221 .155717 .156213
.156709 .157205 .157701 .158196 .158692 .159188 .159684 .16018 .160676
.161172 .161668 .162164 .16266 .163156 .163652 .164148 .164644 .16514 .165635
.166131 .166627 .167123 .167619 .168115 .168611 .169107 .169603 .170099
.170595 .171091 .171587 .172083 .172579 .173075 .17357 .174066 .174562
.175058 .175554 .17605 .176546 .177042 .177538 .178034 .17853 .179026 .179522
.180018 .180514 .18101 .181505 .182001 .182497 .182993 .183489 .183985
.184481 .184977 .185473 .185969 .186465 .186961 .187457 .187953 .188449
.188945 .18944 .189936 .190432 .190928 .191424 .19192 .192416 .192912 .193408
.193904 .1944 .194896 .195392 .195888 .196384 .19688 .197375 .197871 .198367
.198863 .199359 .199855 .200351 .200847 .201343 .201839 .202335 .202831
.203327 .203823 .204319 .204815 .20531 .205806 .206302 .206798 .207294 .20779
.208286 .208782 .209278 .209774 .21027 .210766 .211262 .211758 .212254
.212749 .213245 .213741 .214237 .214733 .215229 .215725 .216221 .216717
.217213 .217709 .218205 .218701 .219197 .219693 .220189 .220684 .22118
.221676 .222172 .222668 .223164 .22366 .224156 .224652 .225148 .225644 .22614
.226636 .227132 .227628 .228124 .228619 .229115 .229611 .230107 .230603
.231099 .231595 .232091 .232587 .233083 .233579 .234075 .234571 .235067
.235563 .236059 .236554 .23705 .237546 .238042 .238538 .239034 .23953 .240026
.240522 .241018 .241514 .24201 .242506 .243002 .243498 .243994 .244489
.244985 .245481 .245977 .246473 .246969 .247465 .247961 .248457 .248953
.249449 .249945 .250441 .250937 .251433 .251928 .252424 .25292 .253416
.253912 .254408 .254904 .2554 .255896 .256392 .256888 .257384 .25788 .258376
.258872 .259368 .259863 .260359 .260855 .261351 .261847 .262343 .262839
.263335 .263831 .264327 .264823 .265319 .265815 .266311 .266807 .267303
.267798 .268294 .26879 .269286 .269782 .270278 .270774 .27127 .271766 .272262
.272758 .273254 .27375 .274246 .274742 .275238 .275733 .276229 .276725
.277221 .277717 .278213 .278709 .279205 .279701 .280197 .280693 .281189
.281685 .282181 .282677 .283173 .283668 .284164 .28466 .285156 .285652
.286148 .286644 .28714 .287636 .288132 .288628 .289124 .28962 .290116 .290612
.291108 .291603 .292099 .292595 .293091 .293587 .294083 .294579 .295075
.295571 .296067 .296563 .297059 .297555 .298051 .298547 .299042 .299538
.300034 .30053 .301026 .301522 .302018 .302514 .30301 .303506 .304002 .304498
.304994 .30549 .305986 .306482 .306977 .307473 .307969 .308465 .308961
.309457 .309953 .310449 .310945 .311441 .311937 .312433 .312929 .313425
.313921 .314417 .314912 .315408 .315904 .3164 .316896 .317392 .317888 .318384
.31888 .319376 .319872 .320368 .320864
vdos_density 1.86729e-05 2.54483e-05 3.13028e-05 3.35494e-05 3.60686e-05
3.94357e-05 4.15308e-05 4.70644e-05 5.54062e-05 7.34858e-05 .000105098
.00015681 .000208603 .000225594 .000208323 .000168681 .000152555 .000147828
.000138488 .000132544 .000126447 .000127101 .000118688 .000117448 .000150544
.000245882 .000366923 .000405968 .000387278 .000402688 .000401041 .000336486
.000244197 .000204885 .000338989 .000523814 .000612071 .00063306 .000637797
.000689644 .000572311 .0003897 .00032446 .000436639 .00059258 .000758957
.00104418 .00113845 .000826525 .000549293 .000435687 .000452435 .000629129
.000932563 .000952543 .000785201 .000772112 .0011463 .00142217 .00102295
.000628477 .000606918 .000750307 .000627068 .000437826 .000286866 .000279014
.000335244 .000353677 .00032544 .000334351 .000388909 .000513586 .000671006
.000667425 .000687212 .000663791 .000798703 .00112016 .0014929 .00177675
.00185471 .00221358 .00230419 .00141573 .00100759 .000997465 .00106266
.000591738 .000376142 .000356787 .000320551 .000285625 .000237395 .000230827
.000222561 .000274105 .000303332 .000279715 .000289532 .000368576 .000428022
.000405064 .000419613 .000483234 .000584995 .000657233 .000659131 .000999409
.00169758 .00177288 .00126357 .000751511 .000603241 .000595028 .000835724
.00201205 .00336081 .00298529 .00252384 .00204785 .0010406 .00061542
.00051977 .000414454 .00045707 .000349936 .00019219 .000140684 .000122256
.000119117 .000140266 .000180208 .000195786 .000187214 .000220788 .000244062
.000257036 .000222398 .000178065 .000181624 .00024209 .000199245 .000151799
.000167569 .000140734 .000106786 .000123801 .00012525 .000129136 .000141061
.000151924 .00019948 .00024253 .000239776 .000187053 .00017929 .00018237
.00017398 .000169952 .000171708 .00022554 .000281698 .000279841 .000263568
.000259183 .000238081 .000289426 .00031171 .00024812 .000166971 .000153012
.000119949 9.77351e-05 .000106372 .000151614 .000165753 .000150589 .00010711
8.99592e-05 .000110937 .000175268 .000224476 .000228317 .00026813 .00026855
.000260313 .00030086 .000332383 .000339882 .000342243 .000327288 .0002772
.000252755 .00022745 .000247012 .000233797 .000210202 .000253038 .000323041
.000370396 .00034752 .000445751 .000570632 .000601924 .000706573 .000868369
.00102125 .000811128 .000540914 .000503145 .000650393 .000851997 .000962656
.000877842 .000756353 .000632098 .000724747 .000996797 .00125387 .00160937
.00161295 .00129032 .00118083 .00135864 .00160727 .00194601 .00240601
.00267883 .00246577 .00240746 .00263752 .00205992 .000893059 .000474063
.00043483 .000459464 .000482796 .000491526 .000487033 .000641602 .0010223
.00113315 .000803665 .000442676 .000332422 .000333068 .000391557 .000434667
.000459648 .000468243 .000494526 .00057664 .00063419 .0008787 .00154114
.00208753 .00247062 .00245623 .00228515 .00202959 .00188228 .00173305
.000994621 .000642439 .000479984 .00031804 .000160598 .000129967 .00011654
.000117086 .000140297 .000141146 .00013819 .000127782 .000128089 .000130833
.000165479 .000196727 .000170563 .000186149 .000274589 .000290924 .000338955
.00042155 .000430007 .000429282 .00050871 .000576608 .000547703 .000459213
.000520502 .000874133 .0011747 .000999294 .000409169 .00019439 .000134591
.000104668 6.78459e-05 3.24229e-05 3.34623e-05 2.81337e-05 2.38687e-05
2.45045e-05 2.44268e-05 2.66579e-05 2.87956e-05 3.03778e-05 3.0718e-05
2.80953e-05 2.45037e-05 2.32317e-05 2.06085e-05 1.58285e-05 1.36367e-05
1.09733e-05 9.88742e-06 1.12586e-05 1.50661e-05 2.00898e-05 1.73304e-05
9.68864e-06 3.95372e-06 1.09248e-06 3.69747e-07 7.74401e-07 1.0818e-06
1.73567e-06 2.50434e-06 3.14094e-06 3.89907e-06 4.01726e-06 3.66598e-06
3.71755e-06 3.49792e-06 3.28964e-06 2.48197e-06 2.13641e-06 2.71859e-06
3.12236e-06 2.67705e-06 2.53228e-06 2.63044e-06 2.80572e-06 3.12604e-06
2.568e-06 7.44941e-07 4.99504e-08 5.40346e-08 1.74242e-07 2.57157e-07
2.60946e-07 2.6638e-07 4.62223e-07 5.52229e-07 5.46431e-07 5.86163e-07
4.81871e-07 4.81875e-07 4.80492e-07 5.97274e-07 8.84598e-07 1.30354e-06
1.76446e-06 1.7287e-06 1.58806e-06 1.3655e-06 1.26329e-06 1.21891e-06
1.1687e-06 1.11336e-06 7.50438e-07 3.03163e-07 7.79875e-08 5.6497e-09
7.12467e-11 1.37074e-13 3.84386e-17 1.53635e-21 8.63282e-27 6.75598e-33
7.31323e-40 1.08937e-47 2.22426e-56 6.20672e-66 2.36178e-76 1.42313e-87
1.99735e-88r180 3.39016e-88 6.38563e-77 3.96806e-66 3.3777e-56 3.94722e-47
6.35031e-39 1.41221e-31 4.3661e-25 1.89297e-19 1.16643e-14 1.04367e-10
1.40378e-07 2.9969e-05 .00109515 .0074513 .0101746 .00291776 .000171128
.000119449 .00153312 .00422627 .00341781 .000822991 .000898104 .00463519
.00597205 .00386377 .00264324 .00164612 .000603024 9.90098e-05 2.85129e-05
2.55714e-05 7.48031e-06 5.00372e-07 6.24573e-09 1.21524e-11 3.38367e-15
1.30363e-19 6.85894e-25 4.90237e-31 4.74941e-38 6.23121e-46 1.10671e-54
2.66048e-64 8.65582e-75 3.83129e-86 1.99735e-88r5 1.4444e-79 1.74283e-68
2.87425e-58 6.48987e-49 2.01029e-40 8.56076e-33 5.02432e-26 4.07384e-20
4.57449e-15 7.13001e-11 1.54544e-07 4.66576e-05 .00196372 .0115267 .00943597
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_deuterated_no-symmetry.dat", atom with label "O")
element O
fraction 3/13
type vdos
vdos_egrid .00643979 .00693572 .00743166 .0079276 .00842353 .00891947
.00941541 .00991135 .0104073 .0109032 .0113992 .0118951 .012391 .012887
.0133829 .0138788 .0143748 .0148707 .0153666 .0158626 .0163585 .0168545
.0173504 .0178463 .0183423 .0188382 .0193341 .0198301 .020326 .020822
.0213179 .0218138 .0223098 .0228057 .0233016 .0237976 .0242935 .0247894
.0252854 .0257813 .0262773 .0267732 .0272691 .0277651 .028261 .0287569
.0292529 .0297488 .0302448 .0307407 .0312366 .0317326 .0322285 .0327244
.0332204 .0337163 .0342122 .0347082 .0352041 .0357001 .036196 .0366919
.0371879 .0376838 .0381797 .0386757 .0391716 .0396676 .0401635 .0406594
.0411554 .0416513 .0421472 .0426432 .0431391 .043635 .044131 .0446269
.0451229 .0456188 .0461147 .0466107 .0471066 .0476025 .0480985 .0485944
.0490904 .0495863 .0500822 .0505782 .0510741 .05157 .052066 .0525619 .0530578
.0535538 .0540497 .0545457 .0550416 .0555375 .0560335 .0565294 .0570253
.0575213 .0580172 .0585132 .0590091 .059505 .060001 .0604969 .0609928
.0614888 .0619847 .0624806 .0629766 .0634725 .0639685 .0644644 .0649603
.0654563 .0659522 .0664481 .0669441 .06744 .0679359 .0684319 .0689278
.0694238 .0699197 .0704156 .0709116 .0714075 .0719034 .0723994 .0728953
.0733913 .0738872 .0743831 .0748791 .075375 .0758709 .0763669 .0768628
.0773587 .0778547 .0783506 .0788466 .0793425 .0798384 .0803344 .0808303
.0813262 .0818222 .0823181 .0828141 .08331 .0838059 .0843019 .0847978
.0852937 .0857897 .0862856 .0867815 .0872775 .0877734 .0882694 .0887653
.0892612 .0897572 .0902531 .090749 .091245 .0917409 .0922369 .0927328
.0932287 .0937247 .0942206 .0947165 .0952125 .0957084 .0962043 .0967003
.0971962 .0976922 .0981881 .098684 .09918 .0996759 .100172 .100668 .101164
.10166 .102156 .102652 .103147 .103643 .104139 .104635 .105131 .105627
.106123 .106619 .107115 .107611 .108107 .108603 .109099 .109595 .110091
.110587 .111082 .111578 .112074 .11257 .113066 .113562 .114058 .114554 .11505
.115546 .116042 .116538 .117034 .11753 .118026 .118522 .119017 .119513
.120009 .120505 .121001 .121497 .121993 .122489 .122985 .123481 .123977
.124473 .124969 .125465 .125961 .126456 .126952 .127448 .127944 .12844
.128936 .129432 .129928 .130424 .13092 .131416 .131912 .132408 .132904 .1334
.133896 .134391 .134887 .135383 .135879 .136375 .136871 .137367 .137863
.138359 .138855 .139351 .139847 .140343 .140839 .141335 .141831 .142326
.142822 .143318 .143814 .14431 .144806 .145302 .145798 .146294 .14679 .147286
.147782 .148278 .148774 .14927 .149766 .150261 .150757 .151253 .151749
.152245 .152741 .153237 .153733 .154229 .154725 .155221 .155717 .156213
.156709 .157205 .157701 .158196 .158692 .159188 .159684 .16018 .160676
.161172 .161668 .162164 .16266 .163156 .163652 .164148 .164644 .16514 .165635
.166131 .166627 .167123 .167619 .168115 .168611 .169107 .169603 .170099
.170595 .171091 .171587 .172083 .172579 .173075 .17357 .174066 .174562
.175058 .175554 .17605 .176546 .177042 .177538 .178034 .17853 .179026 .179522
.180018 .180514 .18101 .181505 .182001 .182497 .182993 .183489 .183985
.184481 .184977 .185473 .185969 .186465 .186961 .187457 .187953 .188449
.188945 .18944 .189936 .190432 .190928 .191424 .19192 .192416 .192912 .193408
.193904 .1944 .194896 .195392 .195888 .196384 .19688 .197375 .197871 .198367
.198863 .199359 .199855 .200351 .200847 .201343 .201839 .202335 .202831
.203327 .203823 .204319 .204815 .20531 .205806 .206302 .206798 .207294 .20779
.208286 .208782 .209278 .209774 .21027 .210766 .211262 .211758 .212254
.212749 .213245 .213741 .214237 .214733 .215229 .215725 .216221 .216717
.217213 .217709 .218205 .218701 .219197 .219693 .220189 .220684 .22118
.221676 .222172 .222668 .223164 .22366 .224156 .224652 .225148 .225644 .22614
.226636 .227132 .227628 .228124 .228619 .229115 .229611 .230107 .230603
.231099 .231595 .232091 .232587 .233083 .233579 .234075 .234571 .235067
.235563 .236059 .236554 .23705 .237546 .238042 .238538 .239034 .23953 .240026
.240522 .241018 .241514 .24201 .242506 .243002 .243498 .243994 .244489
.244985 .245481 .245977 .246473 .246969 .247465 .247961 .248457 .248953
.249449 .249945 .250441 .250937 .251433 .251928 .252424 .25292 .253416
.253912 .254408 .254904 .2554 .255896 .256392 .256888 .257384 .25788 .258376
.258872 .259368 .259863 .260359 .260855 .261351 .261847 .262343 .262839
.263335 .263831 .264327 .264823 .265319 .265815 .266311 .266807 .267303
.267798 .268294 .26879 .269286 .269782 .270278 .270774 .27127 .271766 .272262
.272758 .273254 .27375 .274246 .274742 .275238 .275733 .276229 .276725
.277221 .277717 .278213 .278709 .279205 .279701 .280197 .280693 .281189
.281685 .282181 .282677 .283173 .283668 .284164 .28466 .285156 .285652
.286148 .286644 .28714 .287636 .288132 .288628 .289124 .28962 .290116 .290612
.291108 .291603 .292099 .292595 .293091 .293587 .294083 .294579 .295075
.295571 .296067 .296563 .297059 .297555 .298051 .298547 .299042 .299538
.300034 .30053 .301026 .301522 .302018 .302514 .30301 .303506 .304002 .304498
.304994 .30549 .305986 .306482 .306977 .307473 .307969 .308465 .308961
.309457 .309953 .310449 .310945 .311441 .311937 .312433 .312929 .313425
.313921 .314417 .314912 .315408 .315904 .3164 .316896 .317392 .317888 .318384
.31888 .319376 .319872 .320368 .320864
vdos_density .000152056 .000195098 .000228953 .000238358 .000242722 .000243809
.000243687 .000254948 .000276788 .000372757 .000582594 .000863057 .00104158
.000993465 .000849651 .000683984 .000615053 .000607485 .000599322 .00057557
.000552428 .000607892 .000592626 .00060844 .000781589 .00114633 .00148809
.00156513 .00145241 .00152684 .00184889 .00170542 .00116707 .000854889
.00132373 .00197114 .00197859 .0018511 .00195307 .00221105 .0018761 .00126844
.00108248 .00127332 .00159407 .00198399 .00218454 .00213356 .00182384
.0014898 .00127448 .00127374 .00166266 .0024035 .00257223 .00212773 .0018457
.00225275 .00261575 .00231756 .00204638 .00249194 .00315302 .00281889
.00221199 .00139182 .00131174 .00165751 .00168912 .00137338 .0013883 .0017874
.00224839 .00268825 .00231602 .00174891 .0013546 .0014357 .0017249 .00178351
.00191091 .00200201 .00184827 .00150634 .00106291 .00104536 .00132549
.00162621 .00115529 .00105649 .00113065 .00108372 .0010483 .000933753
.0008095 .000703126 .000868107 .000986556 .000958096 .000984185 .00122651
.00137647 .00125428 .00124527 .00111612 .00105724 .00102247 .000824776
.000993747 .00130395 .00142812 .00152951 .00146407 .00131505 .00101184
.000839692 .00104025 .00120917 .000915762 .000669662 .000519511 .000397643
.000647261 .000866405 .000781127 .00110089 .0011953 .000972377 .000900466
.000723475 .000578464 .00061409 .000621677 .000625189 .000815974 .00124753
.00146272 .00158981 .0014391 .00111097 .000922835 .00100971 .000805175
.000579701 .000593962 .000487738 .000362978 .000393771 .000400283 .000429979
.000501394 .000537241 .000663911 .000689014 .000602002 .000571959 .000630976
.000632282 .000540155 .000507888 .000471396 .000485365 .000558864 .000526157
.00043958 .000393125 .000362286 .000493077 .000582994 .000523824 .00039358
.000323184 .000263581 .000269113 .000544366 .000715067 .000605584 .000504909
.000344099 .000233233 .000222185 .000315398 .000317417 .0002355 .000172382
.000140314 .000180879 .00027212 .000328216 .000319039 .000258805 .000162721
.000109831 9.05257e-05 7.47576e-05 8.1179e-05 8.02107e-05 7.37468e-05
8.77868e-05 .000114792 .00012743 .000116483 .000142834 .00016817 .000166271
.000193635 .000230679 .000265421 .000243444 .0002227 .000330263 .000657423
.00111896 .00145401 .00133792 .00118335 .000910403 .000563306 .000521735
.000559114 .000641182 .000669002 .000569317 .000516301 .000478666 .000453652
.000481015 .000559739 .000641362 .000675745 .000826773 .00110577 .000963268
.000508473 .000386471 .00041093 .000468242 .000500301 .000499327 .000486598
.000651892 .00106289 .00123861 .000969443 .000587754 .000476853 .00056464
.000566349 .000511294 .000486774 .00041553 .000360608 .000342443 .000303326
.000379981 .000540219 .000597536 .000562525 .000436399 .00033127 .000335645
.000459845 .000633914 .000461769 .000262389 .000166305 9.55978e-05
5.50999e-05 4.5727e-05 3.95905e-05 3.46063e-05 3.50431e-05 3.28281e-05
3.50748e-05 3.13032e-05 3.0595e-05 3.22176e-05 4.1678e-05 4.84643e-05
4.17968e-05 4.5055e-05 6.20106e-05 6.42244e-05 7.24527e-05 8.36843e-05
8.17391e-05 8.39797e-05 .000100572 .000104538 9.61265e-05 9.04884e-05
.00011459 .000167768 .000208135 .000170093 6.83329e-05 3.69767e-05
2.86604e-05 2.56798e-05 1.88416e-05 1.05198e-05 1.03467e-05 9.31405e-06
8.56137e-06 8.58562e-06 9.10085e-06 1.15372e-05 1.42714e-05 1.65502e-05
1.77606e-05 1.71158e-05 1.58971e-05 1.6014e-05 1.53629e-05 1.367e-05
1.30652e-05 1.23665e-05 1.28929e-05 1.57369e-05 2.16157e-05 2.93704e-05
2.80941e-05 1.58773e-05 4.16589e-06 1.75535e-06 1.27935e-05 3.04686e-05
3.38041e-05 5.01813e-05 7.57432e-05 .000107585 .000138118 .000132308
.000113266 .000103855 8.08623e-05 8.17997e-05 6.23728e-05 3.16786e-05
2.01488e-05 1.58282e-05 5.8423e-06 2.2301e-06 2.01214e-06 2.1558e-06
2.44407e-06 1.94164e-06 5.28003e-07 5.45524e-08 3.58086e-07 1.10592e-06
1.41193e-06 1.27972e-06 1.2694e-06 1.68736e-06 1.99276e-06 2.21381e-06
2.61552e-06 2.45035e-06 2.84779e-06 3.15741e-06 4.07153e-06 5.44712e-06
6.16906e-06 7.21876e-06 6.84788e-06 6.84601e-06 7.18789e-06 7.19705e-06
6.01098e-06 4.86674e-06 4.78339e-06 3.74359e-06 2.22736e-06 7.36048e-07
5.72871e-08 7.37511e-10 1.42604e-12 3.99618e-16 1.59214e-20 8.9067e-26
6.93389e-32 7.46284e-39 1.10504e-46 2.24285e-55 6.22238e-65 2.35477e-75
1.23304e-86 1.95617e-88r180 2.1035e-88 6.75335e-78 4.19631e-67 3.57185e-57
4.1739e-48 6.71485e-40 1.49319e-32 4.6163e-26 2.00139e-20 1.23326e-15
1.10351e-11 1.48449e-08 3.17001e-06 .000115874 .000788541 .00107664 .00030869
1.80932e-05 1.19325e-05 .000153152 .000423641 .000344621 8.32255e-05
8.93262e-05 .000460355 .000592704 .00038279 .000261268 .000162467 5.94784e-05
9.7545e-06 2.80056e-06 2.50788e-06 7.34335e-07 4.91961e-08 6.14641e-10
1.19635e-12 3.33153e-16 1.28365e-20 6.75411e-26 4.82737e-32 4.67685e-39
6.13598e-47 1.08978e-55 2.61975e-65 8.52349e-76 3.94869e-87 1.95617e-88r5
1.33436e-80 1.61002e-69 2.65527e-59 5.99517e-50 1.85698e-41 7.9079e-34
4.64103e-27 3.763e-21 4.22549e-16 6.58591e-12 1.42752e-08 4.30966e-06
.000181386 .00106471 .000871631