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HighNESS_GraphiteOxide_large_model_sg1_C18O3H2.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(OH)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
H .022408 .187767 .750304
H .241745 .95099 .244961
H .38667 .096627 .729437
H .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_large_no-symmetry.dat", atom with label "C")
element C
fraction 18/23
type vdos
vdos_egrid .00513283 .00562877 .00612471 .00662064 .00711658 .00761252
.00810845 .00860439 .00910033 .00959626 .0100922 .0105881 .0110841 .01158
.0120759 .0125719 .0130678 .0135638 .0140597 .0145556 .0150516 .0155475
.0160434 .0165394 .0170353 .0175313 .0180272 .0185231 .0190191 .019515
.0200109 .0205069 .0210028 .0214987 .0219947 .0224906 .0229866 .0234825
.0239784 .0244744 .0249703 .0254662 .0259622 .0264581 .0269541 .02745
.0279459 .0284419 .0289378 .0294337 .0299297 .0304256 .0309215 .0314175
.0319134 .0324094 .0329053 .0334012 .0338972 .0343931 .034889 .035385
.0358809 .0363768 .0368728 .0373687 .0378647 .0383606 .0388565 .0393525
.0398484 .0403443 .0408403 .0413362 .0418322 .0423281 .042824 .04332 .0438159
.0443118 .0448078 .0453037 .0457996 .0462956 .0467915 .0472875 .0477834
.0482793 .0487753 .0492712 .0497671 .0502631 .050759 .051255 .0517509
.0522468 .0527428 .0532387 .0537346 .0542306 .0547265 .0552224 .0557184
.0562143 .0567103 .0572062 .0577021 .0581981 .058694 .0591899 .0596859
.0601818 .0606778 .0611737 .0616696 .0621656 .0626615 .0631574 .0636534
.0641493 .0646452 .0651412 .0656371 .0661331 .066629 .0671249 .0676209
.0681168 .0686127 .0691087 .0696046 .0701006 .0705965 .0710924 .0715884
.0720843 .0725802 .0730762 .0735721 .074068 .074564 .0750599 .0755559
.0760518 .0765477 .0770437 .0775396 .0780355 .0785315 .0790274 .0795234
.0800193 .0805152 .0810112 .0815071 .082003 .082499 .0829949 .0834908
.0839868 .0844827 .0849787 .0854746 .0859705 .0864665 .0869624 .0874583
.0879543 .0884502 .0889461 .0894421 .089938 .090434 .0909299 .0914258
.0919218 .0924177 .0929136 .0934096 .0939055 .0944015 .0948974 .0953933
.0958893 .0963852 .0968811 .0973771 .097873 .0983689 .0988649 .0993608
.0998568 .100353 .100849 .101345 .101841 .102336 .102832 .103328 .103824
.10432 .104816 .105312 .105808 .106304 .1068 .107296 .107792 .108288 .108784
.10928 .109775 .110271 .110767 .111263 .111759 .112255 .112751 .113247
.113743 .114239 .114735 .115231 .115727 .116223 .116719 .117215 .11771
.118206 .118702 .119198 .119694 .12019 .120686 .121182 .121678 .122174 .12267
.123166 .123662 .124158 .124654 .12515 .125645 .126141 .126637 .127133
.127629 .128125 .128621 .129117 .129613 .130109 .130605 .131101 .131597
.132093 .132589 .133085 .13358 .134076 .134572 .135068 .135564 .13606 .136556
.137052 .137548 .138044 .13854 .139036 .139532 .140028 .140524 .14102 .141515
.142011 .142507 .143003 .143499 .143995 .144491 .144987 .145483 .145979
.146475 .146971 .147467 .147963 .148459 .148955 .14945 .149946 .150442
.150938 .151434 .15193 .152426 .152922 .153418 .153914 .15441 .154906 .155402
.155898 .156394 .156889 .157385 .157881 .158377 .158873 .159369 .159865
.160361 .160857 .161353 .161849 .162345 .162841 .163337 .163833 .164329
.164824 .16532 .165816 .166312 .166808 .167304 .1678 .168296 .168792 .169288
.169784 .17028 .170776 .171272 .171768 .172264 .172759 .173255 .173751
.174247 .174743 .175239 .175735 .176231 .176727 .177223 .177719 .178215
.178711 .179207 .179703 .180199 .180694 .18119 .181686 .182182 .182678
.183174 .18367 .184166 .184662 .185158 .185654 .18615 .186646 .187142 .187638
.188134 .188629 .189125 .189621 .190117 .190613 .191109 .191605 .192101
.192597 .193093 .193589 .194085 .194581 .195077 .195573 .196068 .196564
.19706 .197556 .198052 .198548 .199044 .19954 .200036 .200532 .201028 .201524
.20202 .202516 .203012 .203508 .204003 .204499 .204995 .205491 .205987
.206483 .206979 .207475 .207971 .208467 .208963 .209459 .209955 .210451
.210947 .211443 .211938 .212434 .21293 .213426 .213922 .214418 .214914 .21541
.215906 .216402 .216898 .217394 .21789 .218386 .218882 .219378 .219873
.220369 .220865 .221361 .221857 .222353 .222849 .223345 .223841 .224337
.224833 .225329 .225825 .226321 .226817 .227313 .227808 .228304 .2288 .229296
.229792 .230288 .230784 .23128 .231776 .232272 .232768 .233264 .23376 .234256
.234752 .235248 .235743 .236239 .236735 .237231 .237727 .238223 .238719
.239215 .239711 .240207 .240703 .241199 .241695 .242191 .242687 .243182
.243678 .244174 .24467 .245166 .245662 .246158 .246654 .24715 .247646 .248142
.248638 .249134 .24963 .250126 .250622 .251117 .251613 .252109 .252605
.253101 .253597 .254093 .254589 .255085 .255581 .256077 .256573 .257069
.257565 .258061 .258557 .259052 .259548 .260044 .26054 .261036 .261532
.262028 .262524 .26302 .263516 .264012 .264508 .265004 .2655 .265996 .266492
.266987 .267483 .267979 .268475 .268971 .269467 .269963 .270459 .270955
.271451 .271947 .272443 .272939 .273435 .273931 .274427 .274922 .275418
.275914 .27641 .276906 .277402 .277898 .278394 .27889 .279386 .279882 .280378
.280874 .28137 .281866 .282361 .282857 .283353 .283849 .284345 .284841
.285337 .285833 .286329 .286825 .287321 .287817 .288313 .288809 .289305
.289801 .290296 .290792 .291288 .291784 .29228 .292776 .293272 .293768
.294264 .29476 .295256 .295752 .296248 .296744 .29724 .297736 .298231 .298727
.299223 .299719 .300215 .300711 .301207 .301703 .302199 .302695 .303191
.303687 .304183 .304679 .305175 .305671 .306166 .306662 .307158 .307654
.30815 .308646 .309142 .309638 .310134 .31063 .311126 .311622 .312118 .312614
.31311 .313606 .314101 .314597 .315093 .315589 .316085 .316581 .317077
.317573 .318069 .318565 .319061 .319557 .320053 .320549 .321045 .321541
.322036 .322532 .323028 .323524 .32402 .324516 .325012 .325508 .326004 .3265
.326996 .327492 .327988 .328484 .32898 .329475 .329971 .330467 .330963
.331459 .331955 .332451 .332947 .333443 .333939 .334435 .334931 .335427
.335923 .336419 .336915 .33741 .337906 .338402 .338898 .339394 .33989 .340386
.340882 .341378 .341874 .34237 .342866 .343362 .343858 .344354 .34485 .345345
.345841 .346337 .346833 .347329 .347825 .348321 .348817 .349313 .349809
.350305 .350801 .351297 .351793 .352289 .352785 .35328 .353776 .354272
.354768 .355264 .35576 .356256 .356752 .357248 .357744 .35824 .358736 .359232
.359728 .360224 .36072 .361215 .361711 .362207 .362703 .363199 .363695
.364191 .364687 .365183 .365679 .366175 .366671 .367167 .367663 .368159
.368655 .36915 .369646 .370142 .370638 .371134 .37163 .372126 .372622 .373118
.373614 .37411 .374606 .375102 .375598 .376094 .376589 .377085 .377581
.378077 .378573 .379069 .379565 .380061 .380557 .381053 .381549 .382045
.382541 .383037 .383533 .384029 .384524 .38502 .385516 .386012 .386508
.387004 .3875 .387996 .388492 .388988 .389484 .38998 .390476 .390972 .391468
.391964 .392459 .392955 .393451 .393947 .394443 .394939 .395435 .395931
.396427 .396923 .397419 .397915 .398411 .398907 .399403 .399899 .400394
.40089 .401386 .401882 .402378 .402874 .40337 .403866 .404362 .404858 .405354
.40585 .406346 .406842 .407338 .407834 .408329 .408825 .409321 .409817
.410313 .410809 .411305 .411801 .412297 .412793 .413289 .413785 .414281
.414777 .415273 .415768 .416264 .41676 .417256 .417752 .418248 .418744 .41924
.419736 .420232 .420728 .421224 .42172 .422216 .422712 .423208 .423703
.424199 .424695 .425191 .425687 .426183 .426679 .427175 .427671 .428167
.428663 .429159 .429655 .430151 .430647 .431143 .431638 .432134 .43263
.433126 .433622 .434118 .434614 .43511 .435606 .436102 .436598 .437094 .43759
.438086 .438582 .439078 .439573 .440069 .440565 .441061 .441557 .442053
.442549 .443045 .443541 .444037 .444533 .445029
vdos_density .00010012 .000136923 .000168163 .000206826 .000254812 .000287552
.000296388 .000278347 .000275211 .000331735 .000400934 .000379328 .000331307
.000339278 .000398333 .000370849 .000303856 .000308013 .000365325 .000428279
.000477604 .000479206 .000416927 .000327989 .00035606 .000417794 .000372114
.000312399 .000252366 .000245295 .000268029 .000279729 .000360714 .00037568
.000316039 .000361546 .000394636 .00038887 .000308416 .000304789 .000277257
.000244353 .000288624 .000336621 .000317338 .00033482 .000353413 .00043195
.000475277 .000354815 .000310283 .000364745 .000400628 .000443133 .000480489
.000466734 .000406563 .000380115 .000411678 .000402728 .000319634 .000275246
.000297915 .000373755 .000469394 .000413659 .000363219 .000369432 .000346142
.00033321 .000276645 .000231728 .000264484 .000260371 .000325212 .00043353
.000521938 .000513622 .00048198 .000468773 .000513012 .000473628 .000456394
.000493281 .000518595 .000523514 .000543883 .000581169 .000583719 .000642123
.000616122 .000574651 .000585228 .000575403 .000513373 .000573767 .0007687
.000784184 .000666368 .000594727 .000433838 .000488688 .000678467 .000693454
.000660545 .00050522 .000477754 .000625731 .000545007 .000467297 .000556949
.000729954 .000774644 .00068258 .000757088 .00086495 .000857727 .000767379
.000712023 .000549481 .000476526 .00045602 .00044939 .000476068 .000451234
.000478044 .000522435 .000528276 .000621087 .000696148 .000741473 .000793026
.000728997 .000638274 .000675035 .000819832 .000845731 .000798071 .000842005
.000963154 .0010681 .00105111 .000947487 .000913919 .00100129 .000990649
.000999652 .000997818 .0011499 .00119565 .00108112 .00102193 .00112626
.00118398 .00112547 .00103503 .000979546 .000969308 .00101129 .00105429
.00105911 .00103331 .00100278 .000947181 .000863298 .000873764 .000990801
.0010419 .00108436 .00111261 .00102301 .000928782 .00088568 .00100393
.00101462 .000907232 .000970245 .00113908 .00104317 .000869025 .00095679
.00105158 .00105663 .00105137 .00106412 .00110648 .00109869 .00104172
.00107201 .00123128 .00138897 .00116788 .000865406 .000786466 .000878832
.00101253 .00129735 .00152534 .0010328 .000627306 .000671802 .00093024
.00087236 .000663947 .000817228 .00102351 .000838336 .000667613 .000805954
.000816954 .00063894 .000609548 .000596174 .000580488 .00052229 .000566066
.000666222 .000596898 .000443395 .000430092 .000426363 .000355022 .000351689
.000416656 .000399824 .000350447 .00029201 .000256676 .000216686 .000213771
.000215138 .00021895 .00020952 .000242008 .000301594 .000315375 .00030414
.00030297 .000312376 .000309175 .000295714 .000299651 .000325323 .000321748
.000315862 .000312367 .000334122 .000348437 .000352969 .000374852 .000366532
.000385619 .000419102 .000420205 .000383956 .000338486 .000344496 .000325418
.000321336 .000298924 .000309096 .000443102 .000531948 .0005222 .000478764
.000481944 .000440682 .000406169 .000445321 .00046483 .000549759 .000552644
.000470272 .000375084 .000423531 .000453906 .000450361 .000444403 .000489652
.000471327 .000502641 .000484691 .0004738 .000481465 .000473197 .000459763
.000421742 .000441094 .000495203 .000528553 .000526339 .000561293 .000552817
.000505782 .00048933 .000593935 .000581126 .000481734 .000506367 .000540092
.000657441 .000860115 .000852978 .000847177 .000982967 .000642436 .000357029
.000303816 .000338395 .000456746 .000753407 .000850174 .000648175 .000440775
.000309181 .000527085 .000927886 .000989625 .00099253 .00089023 .000820539
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.00152769 .00123009 .00129956 .00119687 .00092997 .00118398 .00128505
.00123148 .00115204 .00104308 .000825042 .000930469 .00104773 .000886833
.000891057 .000867717 .000847515 .000925651 .000891476 .000849415 .00091806
.00113248 .00115627 .0011668 .00134045 .00122786 .000742645 .000554723
.000842105 .000895319 .000740662 .000648963 .000600572 .000541923 .000598727
.000672767 .000753142 .000933981 .00101106 .000776433 .000601045 .00089689
.00109303 .000910673 .000539589 .000359968 .000413066 .000542496 .000813111
.000843081 .000480581 .000329422 .000420826 .000657836 .00105723 .00106657
.00062749 .000433313 .000417459 .000263002 .000203786 .000465044 .000852199
.000836776 .000427557 .000237197 .000338416 .000494712 .000487134 .000420133
.000213122 7.37331e-05 4.26039e-05 4.83219e-05 4.64326e-05 3.54022e-05
4.44404e-05 4.18316e-05 3.7011e-05 2.24026e-05 4.2916e-06 2.18355e-07
2.35065e-09 4.20441e-12 1.10581e-15 4.08689e-20 2.08707e-25 1.46233e-31
1.40079e-38 1.83066e-46 3.25978e-55 7.90122e-65 2.60512e-75 1.18718e-86
1.95197e-88r360 2.70067e-88 1.94425e-77 6.88035e-67 3.32181e-57 2.19097e-48
1.97748e-40 2.44748e-33 4.16492e-27 9.77786e-22 3.18119e-17 1.44249e-13
9.18484e-11 8.28644e-09 1.07087e-07 2.01166e-07 5.6816e-08 2.73676e-09
3.1396e-11 9.86337e-14 5.94657e-17 5.39548e-21 6.87928e-26 4.98254e-28
1.68302e-22 7.74792e-18 4.8597e-14 4.15273e-11 4.83353e-09 7.66223e-08
1.65381e-07 4.85933e-08 1.94308e-09 1.1879e-11 3.92467e-10 1.65842e-08
9.94013e-08 8.59581e-08 1.16939e-08 4.65535e-10 1.35227e-11 1.07154e-13
1.36233e-16 2.54227e-20 6.74801e-25 2.50369e-30 1.28455e-36 9.0538e-44
8.72888e-52 1.148e-60 2.05577e-70 5.00602e-81 1.95212e-88 1.95197e-88r39
1.95887e-88 2.3839e-79 1.11898e-68 7.1507e-59 6.22611e-50 7.39389e-42
1.19896e-34 2.65796e-28 8.06671e-23 3.35639e-18 1.91735e-14 1.50578e-11
1.62764e-09 2.42361e-08 4.97371e-08
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_large_no-symmetry.dat", atom with label "H")
element H
fraction 2/23
type vdos
vdos_egrid .00513283 .00562877 .00612471 .00662064 .00711658 .00761252
.00810845 .00860439 .00910033 .00959626 .0100922 .0105881 .0110841 .01158
.0120759 .0125719 .0130678 .0135638 .0140597 .0145556 .0150516 .0155475
.0160434 .0165394 .0170353 .0175313 .0180272 .0185231 .0190191 .019515
.0200109 .0205069 .0210028 .0214987 .0219947 .0224906 .0229866 .0234825
.0239784 .0244744 .0249703 .0254662 .0259622 .0264581 .0269541 .02745
.0279459 .0284419 .0289378 .0294337 .0299297 .0304256 .0309215 .0314175
.0319134 .0324094 .0329053 .0334012 .0338972 .0343931 .034889 .035385
.0358809 .0363768 .0368728 .0373687 .0378647 .0383606 .0388565 .0393525
.0398484 .0403443 .0408403 .0413362 .0418322 .0423281 .042824 .04332 .0438159
.0443118 .0448078 .0453037 .0457996 .0462956 .0467915 .0472875 .0477834
.0482793 .0487753 .0492712 .0497671 .0502631 .050759 .051255 .0517509
.0522468 .0527428 .0532387 .0537346 .0542306 .0547265 .0552224 .0557184
.0562143 .0567103 .0572062 .0577021 .0581981 .058694 .0591899 .0596859
.0601818 .0606778 .0611737 .0616696 .0621656 .0626615 .0631574 .0636534
.0641493 .0646452 .0651412 .0656371 .0661331 .066629 .0671249 .0676209
.0681168 .0686127 .0691087 .0696046 .0701006 .0705965 .0710924 .0715884
.0720843 .0725802 .0730762 .0735721 .074068 .074564 .0750599 .0755559
.0760518 .0765477 .0770437 .0775396 .0780355 .0785315 .0790274 .0795234
.0800193 .0805152 .0810112 .0815071 .082003 .082499 .0829949 .0834908
.0839868 .0844827 .0849787 .0854746 .0859705 .0864665 .0869624 .0874583
.0879543 .0884502 .0889461 .0894421 .089938 .090434 .0909299 .0914258
.0919218 .0924177 .0929136 .0934096 .0939055 .0944015 .0948974 .0953933
.0958893 .0963852 .0968811 .0973771 .097873 .0983689 .0988649 .0993608
.0998568 .100353 .100849 .101345 .101841 .102336 .102832 .103328 .103824
.10432 .104816 .105312 .105808 .106304 .1068 .107296 .107792 .108288 .108784
.10928 .109775 .110271 .110767 .111263 .111759 .112255 .112751 .113247
.113743 .114239 .114735 .115231 .115727 .116223 .116719 .117215 .11771
.118206 .118702 .119198 .119694 .12019 .120686 .121182 .121678 .122174 .12267
.123166 .123662 .124158 .124654 .12515 .125645 .126141 .126637 .127133
.127629 .128125 .128621 .129117 .129613 .130109 .130605 .131101 .131597
.132093 .132589 .133085 .13358 .134076 .134572 .135068 .135564 .13606 .136556
.137052 .137548 .138044 .13854 .139036 .139532 .140028 .140524 .14102 .141515
.142011 .142507 .143003 .143499 .143995 .144491 .144987 .145483 .145979
.146475 .146971 .147467 .147963 .148459 .148955 .14945 .149946 .150442
.150938 .151434 .15193 .152426 .152922 .153418 .153914 .15441 .154906 .155402
.155898 .156394 .156889 .157385 .157881 .158377 .158873 .159369 .159865
.160361 .160857 .161353 .161849 .162345 .162841 .163337 .163833 .164329
.164824 .16532 .165816 .166312 .166808 .167304 .1678 .168296 .168792 .169288
.169784 .17028 .170776 .171272 .171768 .172264 .172759 .173255 .173751
.174247 .174743 .175239 .175735 .176231 .176727 .177223 .177719 .178215
.178711 .179207 .179703 .180199 .180694 .18119 .181686 .182182 .182678
.183174 .18367 .184166 .184662 .185158 .185654 .18615 .186646 .187142 .187638
.188134 .188629 .189125 .189621 .190117 .190613 .191109 .191605 .192101
.192597 .193093 .193589 .194085 .194581 .195077 .195573 .196068 .196564
.19706 .197556 .198052 .198548 .199044 .19954 .200036 .200532 .201028 .201524
.20202 .202516 .203012 .203508 .204003 .204499 .204995 .205491 .205987
.206483 .206979 .207475 .207971 .208467 .208963 .209459 .209955 .210451
.210947 .211443 .211938 .212434 .21293 .213426 .213922 .214418 .214914 .21541
.215906 .216402 .216898 .217394 .21789 .218386 .218882 .219378 .219873
.220369 .220865 .221361 .221857 .222353 .222849 .223345 .223841 .224337
.224833 .225329 .225825 .226321 .226817 .227313 .227808 .228304 .2288 .229296
.229792 .230288 .230784 .23128 .231776 .232272 .232768 .233264 .23376 .234256
.234752 .235248 .235743 .236239 .236735 .237231 .237727 .238223 .238719
.239215 .239711 .240207 .240703 .241199 .241695 .242191 .242687 .243182
.243678 .244174 .24467 .245166 .245662 .246158 .246654 .24715 .247646 .248142
.248638 .249134 .24963 .250126 .250622 .251117 .251613 .252109 .252605
.253101 .253597 .254093 .254589 .255085 .255581 .256077 .256573 .257069
.257565 .258061 .258557 .259052 .259548 .260044 .26054 .261036 .261532
.262028 .262524 .26302 .263516 .264012 .264508 .265004 .2655 .265996 .266492
.266987 .267483 .267979 .268475 .268971 .269467 .269963 .270459 .270955
.271451 .271947 .272443 .272939 .273435 .273931 .274427 .274922 .275418
.275914 .27641 .276906 .277402 .277898 .278394 .27889 .279386 .279882 .280378
.280874 .28137 .281866 .282361 .282857 .283353 .283849 .284345 .284841
.285337 .285833 .286329 .286825 .287321 .287817 .288313 .288809 .289305
.289801 .290296 .290792 .291288 .291784 .29228 .292776 .293272 .293768
.294264 .29476 .295256 .295752 .296248 .296744 .29724 .297736 .298231 .298727
.299223 .299719 .300215 .300711 .301207 .301703 .302199 .302695 .303191
.303687 .304183 .304679 .305175 .305671 .306166 .306662 .307158 .307654
.30815 .308646 .309142 .309638 .310134 .31063 .311126 .311622 .312118 .312614
.31311 .313606 .314101 .314597 .315093 .315589 .316085 .316581 .317077
.317573 .318069 .318565 .319061 .319557 .320053 .320549 .321045 .321541
.322036 .322532 .323028 .323524 .32402 .324516 .325012 .325508 .326004 .3265
.326996 .327492 .327988 .328484 .32898 .329475 .329971 .330467 .330963
.331459 .331955 .332451 .332947 .333443 .333939 .334435 .334931 .335427
.335923 .336419 .336915 .33741 .337906 .338402 .338898 .339394 .33989 .340386
.340882 .341378 .341874 .34237 .342866 .343362 .343858 .344354 .34485 .345345
.345841 .346337 .346833 .347329 .347825 .348321 .348817 .349313 .349809
.350305 .350801 .351297 .351793 .352289 .352785 .35328 .353776 .354272
.354768 .355264 .35576 .356256 .356752 .357248 .357744 .35824 .358736 .359232
.359728 .360224 .36072 .361215 .361711 .362207 .362703 .363199 .363695
.364191 .364687 .365183 .365679 .366175 .366671 .367167 .367663 .368159
.368655 .36915 .369646 .370142 .370638 .371134 .37163 .372126 .372622 .373118
.373614 .37411 .374606 .375102 .375598 .376094 .376589 .377085 .377581
.378077 .378573 .379069 .379565 .380061 .380557 .381053 .381549 .382045
.382541 .383037 .383533 .384029 .384524 .38502 .385516 .386012 .386508
.387004 .3875 .387996 .388492 .388988 .389484 .38998 .390476 .390972 .391468
.391964 .392459 .392955 .393451 .393947 .394443 .394939 .395435 .395931
.396427 .396923 .397419 .397915 .398411 .398907 .399403 .399899 .400394
.40089 .401386 .401882 .402378 .402874 .40337 .403866 .404362 .404858 .405354
.40585 .406346 .406842 .407338 .407834 .408329 .408825 .409321 .409817
.410313 .410809 .411305 .411801 .412297 .412793 .413289 .413785 .414281
.414777 .415273 .415768 .416264 .41676 .417256 .417752 .418248 .418744 .41924
.419736 .420232 .420728 .421224 .42172 .422216 .422712 .423208 .423703
.424199 .424695 .425191 .425687 .426183 .426679 .427175 .427671 .428167
.428663 .429159 .429655 .430151 .430647 .431143 .431638 .432134 .43263
.433126 .433622 .434118 .434614 .43511 .435606 .436102 .436598 .437094 .43759
.438086 .438582 .439078 .439573 .440069 .440565 .441061 .441557 .442053
.442549 .443045 .443541 .444037 .444533 .445029
vdos_density 9.74371e-06 1.36947e-05 1.83464e-05 2.58828e-05 3.57488e-05
4.17079e-05 4.21005e-05 4.01867e-05 4.02602e-05 5.07468e-05 6.37025e-05
6.27582e-05 5.48643e-05 5.36374e-05 6.12849e-05 5.74763e-05 5.08662e-05
5.7763e-05 8.11547e-05 .000112006 .000124285 .000138586 .000147569 .000131398
.000147582 .000167501 .00015608 .000138269 .000107715 .000113904 .000150534
.00016339 .000233698 .000317333 .000287437 .000323522 .000305102 .000236212
.000173637 .000191077 .000151679 .000130521 .000207521 .000275008 .000248992
.000245427 .000215071 .000303927 .000341921 .00019703 .00015851 .000191524
.000227357 .000269482 .000285144 .000258853 .0002405 .000286492 .000434878
.000546282 .00041479 .000233149 .000178939 .000227035 .000288901 .000244731
.000221766 .000214695 .000193257 .000182071 .000142682 .000114895 .000134203
.000168993 .000255723 .000491226 .000943795 .00105254 .0013971 .00206877
.00148253 .000541306 .000270377 .000209856 .000149497 .000106571 9.59889e-05
8.67575e-05 7.49564e-05 7.23922e-05 6.52867e-05 6.16688e-05 6.21528e-05
6.25435e-05 5.15834e-05 4.73213e-05 5.61192e-05 5.85485e-05 5.24782e-05
4.64939e-05 3.60559e-05 3.6003e-05 5.13725e-05 6.04324e-05 5.63419e-05
3.91921e-05 4.02027e-05 5.80378e-05 5.00488e-05 4.20242e-05 5.41633e-05
6.9512e-05 6.94959e-05 5.74542e-05 6.35485e-05 7.51705e-05 7.86901e-05
7.11666e-05 6.5202e-05 5.27211e-05 4.47197e-05 3.94639e-05 4.36252e-05
5.68618e-05 6.48046e-05 8.29086e-05 9.91709e-05 9.61928e-05 .000121286
.000148011 .000166391 .000220191 .000325314 .000682402 .00214289 .00356044
.00208738 .000768044 .000394477 .000304448 .000235448 .00016684 .000138214
.000131141 .000138997 .000137888 .000142763 .000148843 .000168236 .000175342
.000157021 .00017091 .000274593 .000441801 .000568643 .000535777 .000563109
.000721307 .00121957 .00219592 .00313846 .00354483 .0045363 .00492456
.00286887 .00110548 .000551356 .000439021 .000426068 .000376603 .000310219
.000301392 .000283666 .000251911 .00021389 .000175697 .000163782 .000152147
.000110822 8.60693e-05 9.71386e-05 9.60406e-05 8.82705e-05 7.45314e-05
6.57957e-05 6.59533e-05 6.43722e-05 5.71094e-05 5.19538e-05 5.29073e-05
6.03789e-05 5.46929e-05 4.60039e-05 4.25429e-05 4.25107e-05 4.54872e-05
4.87339e-05 4.66734e-05 4.05045e-05 3.72031e-05 4.05776e-05 4.90507e-05
4.76358e-05 4.07891e-05 4.68078e-05 5.51509e-05 4.62292e-05 4.28246e-05
6.22251e-05 6.78647e-05 5.46819e-05 5.59705e-05 5.92312e-05 5.37886e-05
4.5884e-05 4.47226e-05 4.59572e-05 3.95299e-05 3.501e-05 4.1181e-05
4.08852e-05 3.51951e-05 3.51294e-05 4.18604e-05 4.10822e-05 3.36455e-05
2.71982e-05 2.42596e-05 2.47985e-05 3.51306e-05 4.27517e-05 4.93936e-05
5.04288e-05 6.00342e-05 7.66833e-05 7.74905e-05 7.52885e-05 7.9239e-05
8.34663e-05 8.16648e-05 7.52228e-05 7.64944e-05 9.32491e-05 9.22441e-05
8.86247e-05 8.73229e-05 9.96363e-05 .000117969 .000107632 .000114953
.00012917 .000132497 .000151166 .000150871 .000126857 .000113922 .000128384
.00011942 .000111187 .000102666 .000128849 .000185355 .000235842 .000226313
.00022007 .000278275 .000280101 .000291217 .000366032 .000397932 .000508452
.000516574 .000357933 .000234503 .0002603 .000308759 .000381426 .000384055
.000392057 .000421234 .00049173 .000543881 .000589942 .000562987 .000469495
.000422986 .000398337 .000466482 .000643222 .000831113 .00077781 .000663775
.000554956 .000466716 .000441669 .000664185 .00074346 .000646752 .000626035
.000606336 .000709541 .000911027 .000894257 .000753576 .000659819 .00042612
.000283645 .000239378 .000265449 .000363253 .000550515 .000580319 .000456029
.000344066 .000250153 .000513761 .00118445 .0015292 .00169819 .00143737
.00113215 .00100306 .000914493 .000620563 .000297548 .000387115 .000823255
.00170513 .00159136 .001542 .00244132 .0020165 .00146894 .0015708 .00114988
.000786213 .000773595 .00085324 .00114634 .00223405 .00277189 .00224195
.00183363 .00187906 .00323514 .00367812 .00285344 .00205206 .00096726
.000701673 .00054975 .000329022 .000312949 .000282352 .000135166 7.68354e-05
.000111046 .000117712 8.90543e-05 6.09687e-05 3.94255e-05 2.22335e-05
2.25192e-05 2.98171e-05 3.46281e-05 3.98241e-05 3.50779e-05 2.21125e-05
1.31859e-05 1.47159e-05 1.6215e-05 1.40789e-05 8.64648e-06 5.28465e-06
5.27187e-06 7.57088e-06 1.50186e-05 1.78798e-05 8.93153e-06 4.87447e-06
6.45813e-06 1.37478e-05 2.74563e-05 2.95776e-05 1.39137e-05 5.78098e-06
5.02586e-06 3.00937e-06 3.65487e-06 1.19422e-05 1.97026e-05 1.54094e-05
6.60396e-06 3.33627e-06 3.90943e-06 5.41643e-06 5.2322e-06 4.17949e-06
2.45263e-06 1.40248e-06 1.10808e-06 1.50882e-06 1.51463e-06 1.23812e-06
1.60393e-06 1.53274e-06 1.38191e-06 8.39493e-07 1.61368e-07 8.23464e-09
8.88034e-11 1.58996e-13 4.18471e-17 1.54733e-21 7.90477e-27 5.54019e-33
5.30826e-40 6.93879e-48 1.23578e-56 2.99587e-66 9.87931e-77 6.60258e-88
2.17402e-88r360 2.80729e-84 7.36428e-73 2.63291e-62 1.28432e-52 8.5589e-44
7.80571e-36 9.76293e-29 1.67938e-22 3.98753e-17 1.31324e-12 6.03696e-09
3.90416e-06 .000358585 .00472619 .00904662 .00257322 .000118607 1.17492e-06
3.24315e-09 1.88693e-12 1.71223e-16 2.2009e-21 1.97361e-23 6.76943e-18
3.1621e-13 2.01095e-09 1.74073e-06 .00020507 .00328705 .00716738 .00212548
8.5711e-05 6.31076e-07 4.94533e-05 .00214147 .0132143 .011882 .00172414
7.1788e-05 1.8253e-06 1.30943e-08 1.61125e-11 3.02796e-15 8.257e-20
3.17253e-25 1.68871e-31 1.23333e-38 1.22934e-46 1.66723e-55 3.07045e-65
7.67153e-76 2.81567e-87 2.17402e-88r39 4.75568e-85 1.65111e-73 7.80103e-63
5.01766e-53 4.39687e-44 5.25354e-36 8.56769e-29 1.90918e-22 5.82012e-17
2.43001e-12 1.39143e-08 1.09382e-05 .00118171 .0175592 .0359021
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_large_no-symmetry.dat", atom with label "O")
element O
fraction 3/23
type vdos
vdos_egrid .00513283 .00562877 .00612471 .00662064 .00711658 .00761252
.00810845 .00860439 .00910033 .00959626 .0100922 .0105881 .0110841 .01158
.0120759 .0125719 .0130678 .0135638 .0140597 .0145556 .0150516 .0155475
.0160434 .0165394 .0170353 .0175313 .0180272 .0185231 .0190191 .019515
.0200109 .0205069 .0210028 .0214987 .0219947 .0224906 .0229866 .0234825
.0239784 .0244744 .0249703 .0254662 .0259622 .0264581 .0269541 .02745
.0279459 .0284419 .0289378 .0294337 .0299297 .0304256 .0309215 .0314175
.0319134 .0324094 .0329053 .0334012 .0338972 .0343931 .034889 .035385
.0358809 .0363768 .0368728 .0373687 .0378647 .0383606 .0388565 .0393525
.0398484 .0403443 .0408403 .0413362 .0418322 .0423281 .042824 .04332 .0438159
.0443118 .0448078 .0453037 .0457996 .0462956 .0467915 .0472875 .0477834
.0482793 .0487753 .0492712 .0497671 .0502631 .050759 .051255 .0517509
.0522468 .0527428 .0532387 .0537346 .0542306 .0547265 .0552224 .0557184
.0562143 .0567103 .0572062 .0577021 .0581981 .058694 .0591899 .0596859
.0601818 .0606778 .0611737 .0616696 .0621656 .0626615 .0631574 .0636534
.0641493 .0646452 .0651412 .0656371 .0661331 .066629 .0671249 .0676209
.0681168 .0686127 .0691087 .0696046 .0701006 .0705965 .0710924 .0715884
.0720843 .0725802 .0730762 .0735721 .074068 .074564 .0750599 .0755559
.0760518 .0765477 .0770437 .0775396 .0780355 .0785315 .0790274 .0795234
.0800193 .0805152 .0810112 .0815071 .082003 .082499 .0829949 .0834908
.0839868 .0844827 .0849787 .0854746 .0859705 .0864665 .0869624 .0874583
.0879543 .0884502 .0889461 .0894421 .089938 .090434 .0909299 .0914258
.0919218 .0924177 .0929136 .0934096 .0939055 .0944015 .0948974 .0953933
.0958893 .0963852 .0968811 .0973771 .097873 .0983689 .0988649 .0993608
.0998568 .100353 .100849 .101345 .101841 .102336 .102832 .103328 .103824
.10432 .104816 .105312 .105808 .106304 .1068 .107296 .107792 .108288 .108784
.10928 .109775 .110271 .110767 .111263 .111759 .112255 .112751 .113247
.113743 .114239 .114735 .115231 .115727 .116223 .116719 .117215 .11771
.118206 .118702 .119198 .119694 .12019 .120686 .121182 .121678 .122174 .12267
.123166 .123662 .124158 .124654 .12515 .125645 .126141 .126637 .127133
.127629 .128125 .128621 .129117 .129613 .130109 .130605 .131101 .131597
.132093 .132589 .133085 .13358 .134076 .134572 .135068 .135564 .13606 .136556
.137052 .137548 .138044 .13854 .139036 .139532 .140028 .140524 .14102 .141515
.142011 .142507 .143003 .143499 .143995 .144491 .144987 .145483 .145979
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vdos_density .000142655 .000201025 .000264134 .000358415 .000471077 .000536333
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4.81175e-05 4.43866e-05 3.43819e-05 2.92682e-05 2.20772e-05 1.54305e-05
1.38796e-05 1.42856e-05 1.24849e-05 1.0684e-05 1.5212e-05 1.99493e-05
2.08454e-05 1.99535e-05 1.88384e-05 1.90278e-05 1.91129e-05 1.80476e-05
1.66442e-05 1.76728e-05 1.79319e-05 1.8576e-05 1.79261e-05 1.81736e-05
1.75248e-05 1.93882e-05 2.1553e-05 1.95699e-05 2.13594e-05 2.06908e-05
2.17075e-05 2.36312e-05 2.12406e-05 2.01167e-05 2.17319e-05 2.30722e-05
2.08219e-05 1.76286e-05 2.56175e-05 3.31733e-05 3.68795e-05 3.52022e-05
3.43555e-05 3.36582e-05 3.157e-05 3.33608e-05 3.67053e-05 4.83402e-05
4.85146e-05 3.64824e-05 2.54026e-05 2.99121e-05 3.23632e-05 3.31908e-05
3.43688e-05 3.60974e-05 3.71686e-05 4.12052e-05 4.40708e-05 4.6967e-05
4.65071e-05 4.12566e-05 3.97809e-05 3.65182e-05 4.1933e-05 5.80239e-05
7.09166e-05 6.39987e-05 5.75781e-05 5.23325e-05 4.54655e-05 4.63109e-05
6.66062e-05 7.16892e-05 6.83798e-05 7.29863e-05 8.13343e-05 .000116656
.000194078 .000198449 .000163587 .000171157 .000101246 4.63764e-05
3.14813e-05 3.12945e-05 4.60801e-05 .000102327 .00011544 7.33843e-05
3.90187e-05 2.19481e-05 3.65392e-05 7.61271e-05 8.72777e-05 8.89285e-05
7.66979e-05 6.36061e-05 5.69219e-05 4.77134e-05 3.08776e-05 1.69968e-05
2.65055e-05 5.34422e-05 9.9439e-05 9.46987e-05 9.20976e-05 .00013855
.000114196 7.92735e-05 8.34442e-05 6.54454e-05 5.02445e-05 4.70209e-05
4.71136e-05 5.64882e-05 .000100452 .000123834 .000100984 8.39802e-05
9.08928e-05 .000160922 .000182128 .000141351 .000102299 5.10677e-05
4.15904e-05 3.53759e-05 2.44439e-05 2.47573e-05 2.35443e-05 1.32658e-05
8.0755e-06 1.13279e-05 1.14147e-05 8.35125e-06 5.97975e-06 4.20487e-06
2.90671e-06 3.26189e-06 4.02102e-06 4.50937e-06 5.35408e-06 5.6923e-06
4.65424e-06 3.41359e-06 4.56842e-06 5.32004e-06 4.12399e-06 2.42236e-06
1.70618e-06 2.08606e-06 2.99102e-06 5.79496e-06 6.51184e-06 2.93261e-06
1.47048e-06 1.86886e-06 3.66796e-06 6.47815e-06 5.71999e-06 2.87e-06
1.93592e-06 1.8701e-06 1.05917e-06 9.43161e-07 3.31961e-06 5.48615e-06
4.12263e-06 1.83446e-06 1.02878e-06 1.3428e-06 1.68951e-06 1.61582e-06
1.3815e-06 6.53355e-07 2.18948e-07 1.4104e-07 1.85291e-07 1.85582e-07
1.55183e-07 2.06634e-07 2.01702e-07 1.87784e-07 1.15334e-07 2.22653e-08
1.14062e-09 1.23179e-11 2.2053e-14 5.80171e-18 2.14444e-22 1.09519e-27
7.67393e-34 7.35118e-41 9.60781e-49 1.71091e-57 4.14722e-67 1.36744e-77
2.57435e-88 1.96143e-88r360 1.2872e-85 3.37156e-74 1.20536e-63 5.87936e-54
3.91793e-45 3.57284e-37 4.46845e-30 7.68567e-24 1.82473e-18 6.00868e-14
2.76168e-10 1.78571e-07 1.63979e-05 .00021607 .000413487 .000117584
5.41914e-06 5.36789e-08 1.48159e-10 8.61935e-14 7.82024e-18 1.00504e-22
9.0244e-25 3.09527e-19 1.44586e-14 9.19439e-11 7.95888e-08 9.37586e-06
.000150287 .000327688 9.71772e-05 3.91853e-06 2.88978e-08 2.27481e-06
9.84807e-05 .00060752 .000546104 7.92173e-05 3.30104e-06 8.41774e-08
6.05031e-10 7.45119e-13 1.40046e-16 3.81846e-21 1.46663e-26 7.80321e-33
5.69685e-40 5.67625e-48 7.6952e-57 1.41686e-66 3.53898e-77 3.15974e-88
1.96143e-88r39 2.04794e-86 7.0451e-75 3.3286e-64 2.14089e-54 1.87591e-45
2.24133e-37 3.6552e-30 8.14482e-24 2.48282e-18 1.03654e-13 5.93497e-10
4.66524e-07 5.03989e-05 .000748824 .00153099