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HighNESS_Deuterated_Ice_Ih.ncmat
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NCMAT v5
#
# Deuterated ice Ih
# The ice Ih is a hexagonal structure with locally ordered but
# globally disordered molecular orientations.
# The phonon density of states are taken from
# "HighNESS_1088D2O_sg1_EmptyClathrateHydrate-sII.ncmat"
# as an approximation.
# The density is taken from the Ref
# @book{kirshenbaum1948physical,
# title={Physical Properties of Heavy Water},
# author={Kirshenbaum, Isidor},
# year={1948},
# publisher={United States Atomic Energy Commission, Technical Information Division}
# }
#
# Remarks: the PDOS was updated in December 2023 by Omar and Marco.
#
@STATEOFMATTER
solid
@DENSITY
1.105 g_per_cm3
@DYNINFO
# From PhononDOSAnalyser ("dos_clathrates.dat", atom with label "D")
element D
fraction 2/3
type vdos
vdos_egrid .00078588442834231 .30694991277517
vdos_density 7.71776e-05 8.4542e-05 9.52108e-05 .000113032 .000124892
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.000255574 .000292549 .000274345 .000297595 .000346247 .000357733 .000365972
.000379215 .000389702 .000386621 .000394598 .000395309 .000396759 .000416056
.000390228 .000412546 .000408849 .000417611 .000422978 .000399677 .000423659
.000484421 .000492756 .000461256 .000474209 .000484859 .000505073 .000516653
.000531425 .000546822 .000555168 .000584429 .000569963 .000603606 .000548009
.000621817 .000608621 .000647938 .000673888 .000719464 .000692167 .000738652
.000736333 .000785898 .000775659 .000804538 .000838453 .000821545 .000874184
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.000797987 .000794479 .000824459 .000774621 .000830976 .000820235 .00082958
.000867365 .000892159 .000948938 .000978159 .00100524 .00107673 .001075
.00110957 .00112587 .0011572 .00122441 .00122709 .0012584 .00141434 .00142874
.00140321 .00141927 .00146985 .00145947 .00150636 .0014357 .00141568
.00139519 .00142205 .00135421 .00146482 .00140871 .00144569 .00144977
.00146031 .00148559 .00154681 .00163703 .0015871 .00165582 .00171251 .0017135
.00179622 .00179715 .00181552 .00180733 .00174815 .00188744 .00183099
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.000119082 .000115707 .000110285 .00010605 .000104337 .000102956 9.80176e-05
9.69784e-05 9.57415e-05 9.29059e-05 9.26289e-05 9.02043e-05 8.90031e-05
8.74979e-05 8.72065e-05 8.53452e-05 8.42951e-05 8.22075e-05 8.25829e-05
8.0605e-05 8.01424e-05 7.80393e-05 7.82524e-05 7.74062e-05 7.74791e-05
7.76371e-05 7.6701e-05 7.61696e-05 7.5016e-05 7.62458e-05 7.49497e-05
7.37024e-05 7.50088e-05 7.30992e-05 7.28657e-05 7.29084e-05 7.32348e-05
7.30291e-05 7.49872e-05 7.22864e-05 7.2278e-05 7.14864e-05 7.15342e-05
7.19797e-05 7.15907e-05 7.16701e-05 7.09978e-05 7.1652e-05 7.04294e-05
7.08028e-05 7.22089e-05 7.04676e-05 7.18547e-05 7.10332e-05 7.22103e-05
7.03829e-05 7.15775e-05 7.12208e-05 7.11307e-05 7.09938e-05 7.18157e-05
7.11981e-05 7.17735e-05 7.08645e-05 7.17741e-05 7.17346e-05 7.12267e-05
7.15607e-05 7.23864e-05 7.2153e-05 7.39876e-05 7.19012e-05 7.32404e-05
7.32184e-05 7.22882e-05 7.26296e-05 7.43556e-05 7.37861e-05 7.48196e-05
7.50259e-05 7.45866e-05 7.47205e-05 7.46128e-05 7.45519e-05 7.65055e-05
7.58652e-05 7.69922e-05 7.62901e-05 7.73477e-05 7.75752e-05 7.84875e-05
7.72877e-05 7.88298e-05 7.8481e-05 7.99564e-05 7.93947e-05 8.0518e-05
7.9928e-05 8.13916e-05 8.04216e-05 8.15673e-05 8.15829e-05 8.3363e-05
8.26791e-05 8.15974e-05 8.25871e-05 8.26481e-05 8.34536e-05 8.44049e-05
8.44606e-05 8.51498e-05 8.54373e-05 8.48921e-05 8.51069e-05 8.66542e-05
8.73825e-05 8.71373e-05 8.83981e-05 8.83228e-05 8.93199e-05 8.94571e-05
9.0299e-05 8.94489e-05 9.12922e-05 9.11581e-05 9.18871e-05 9.17615e-05
9.33376e-05 9.46171e-05 9.52729e-05 9.40806e-05 9.56112e-05 9.58606e-05
9.67224e-05 9.7767e-05 9.66466e-05 9.76656e-05 9.84511e-05 9.81896e-05
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1.08194e-06 5.14981e-07 2.49158e-07 1.41779e-07 1.22521e-07 1.63046e-07
2.59276e-07 4.21383e-07 6.67688e-07 1.01984e-06 1.49776e-06 2.11374e-06
2.86619e-06 3.73413e-06 4.67416e-06 5.62142e-06 6.49556e-06 7.21133e-06
7.69206e-06 7.88311e-06 7.76214e-06 7.34333e-06 6.67472e-06 5.8291e-06
4.891e-06 3.94296e-06 3.05404e-06 2.27277e-06 1.62505e-06 1.11636e-06
7.36832e-07 4.67265e-07 2.84699e-07 1.66661e-07 9.37379e-08 5.06549e-08
2.63001e-08 1.31197e-08 6.28795e-09 2.89544e-09 1.28081e-09 5.44242e-10
2.2174e-10 8.70094e-11 3.24706e-11 1.17541e-11 4.02576e-12 1.29295e-12
5.87703e-13 1.14602e-12 3.29114e-12 9.78525e-12 2.75045e-11 7.41975e-11
1.90768e-10 4.71132e-10 1.11778e-09 2.54713e-09 5.57521e-09 1.1723e-08
2.36834e-08 4.59713e-08 8.57343e-08 1.53621e-07 2.64469e-07 4.37448e-07
6.95195e-07 1.06149e-06 1.55723e-06 2.19491e-06 2.97243e-06 3.86752e-06
4.83484e-06 5.80711e-06 6.70142e-06 7.43021e-06 7.91523e-06 8.1013e-06
7.96661e-06 7.52699e-06 6.83277e-06 5.95937e-06 4.99382e-06 4.02062e-06
3.11015e-06 2.31152e-06 1.6506e-06 1.13244e-06 7.46478e-07 4.72767e-07
2.87677e-07 1.68186e-07 9.44726e-08 5.09855e-08 2.64371e-08 1.31711e-08
6.30429e-09 2.89931e-09 1.28105e-09 5.43331e-10 2.21505e-10 8.68625e-11
3.32934e-11 1.41343e-11 1.14014e-11 2.27441e-11 6.11211e-11 1.63352e-10
4.21148e-10 1.04817e-09 2.5213e-09 5.86404e-09 1.31899e-08 2.87028e-08
6.04382e-08 1.23153e-07 2.42843e-07 4.63358e-07 8.55346e-07 1.52719e-06
2.63653e-06 4.39958e-06 7.09354e-06 1.10464e-05 1.66083e-05 2.41003e-05
3.37428e-05 4.5571e-05 5.93551e-05 7.45481e-05 9.02826e-05 .000105434
.000118751 .00012903 .00013531 .000137031 .000134124 .000127019 .000116547
.000103798 8.99293e-05 7.60049e-05 6.28712e-05 5.10968e-05 4.097e-05
3.25423e-05 2.56965e-05 2.02193e-05 1.58644e-05 1.23977e-05 9.62272e-06
7.38898e-06 5.58811e-06 4.14396e-06 3.00112e-06 2.11527e-06 1.44686e-06
9.58235e-07 6.13381e-07 3.78965e-07 2.25744e-07 1.29547e-07 7.15745e-08
3.80544e-08 1.94631e-08 9.57321e-09 4.52728e-09 2.05825e-09 8.99362e-10
3.77393e-10 1.51833e-10 5.86821e-11 2.17156e-11 7.81645e-12 2.58589e-12
7.93399e-13 1.76311e-13 0r12 2.93851e-14 3.52622e-13 1.35172e-12 4.37839e-12
1.24887e-11 3.44982e-11 9.14172e-11 2.32172e-10 5.65811e-10 1.32401e-09
2.97536e-09 6.42309e-09 1.3323e-08 2.65515e-08 5.08435e-08 9.35543e-08
1.65423e-07 2.81108e-07 4.59153e-07 7.21011e-07 1.08888e-06 1.58236e-06
2.21465e-06 2.98942e-06 3.90064e-06 4.93771e-06 6.09847e-06 7.41209e-06
8.97234e-06 1.098e-05 1.37905e-05 1.79585e-05 2.42693e-05 3.37388e-05
4.75642e-05 6.70047e-05 9.31838e-05 .000126817 .000167904 .000215438
.000267235 .000319949 .00036934 .000410794 .000440017 .000453755 .000450391
.000430247 .00039553 .00034992 .000297922 .000244127 .000192557 .000146221
.000106925 7.53276e-05 5.11678e-05 3.35736e-05 2.13712e-05 1.33349e-05
8.35327e-06 5.51305e-06 4.11675e-06 3.65923e-06 3.78496e-06 4.24299e-06
4.85007e-06 5.46612e-06 5.98206e-06 6.31695e-06 6.42e-06 6.27319e-06
5.89102e-06 5.3158e-06 4.60887e-06 3.83935e-06 3.07292e-06 2.36307e-06
1.74595e-06 1.23944e-06 8.45463e-07 5.54327e-07 3.49769e-07 2.13465e-07
1.28571e-07 8.2227e-08 6.75202e-08 8.56986e-08 1.49735e-07 2.90544e-07
5.67359e-07 1.08375e-06 2.01039e-06 3.61423e-06 6.29165e-06 1.05987e-05
1.72669e-05 2.71891e-05 4.13559e-05 6.07293e-05 8.60496e-05 .000117592
.000154915 .000196666 .00024051 .000283259 .000321198 .000350604 .000368344
.000372427 .00036238 .000339336 .000305828 .000265328 .000221649 .00017836
.000138329 .000103473 7.47231e-05 5.21569e-05 3.52403e-05 2.30888e-05
1.46986e-05 9.1121e-06 5.51323e-06 3.26248e-06 1.89139e-06 1.07541e-06
5.99859e-07 3.28073e-07 1.757e-07 9.19699e-08 4.69498e-08 2.33213e-08
1.12472e-08 5.25583e-09 2.37614e-09 1.04006e-09 4.4542e-10 2.02317e-10
1.36288e-10 1.96175e-10 4.23998e-10 9.72972e-10 2.17882e-09 4.69942e-09
9.74356e-09 1.94142e-08 3.71789e-08 6.8436e-08 1.21105e-07 2.06076e-07
3.37303e-07 5.31289e-07 8.05783e-07 1.1777e-06 1.66055e-06 2.26203e-06
2.98247e-06 3.81512e-06 4.74815e-06 5.76828e-06 6.86426e-06 8.02869e-06
9.25627e-06 1.05383e-05 1.18543e-05 1.31652e-05 1.44101e-05 1.55136e-05
1.64034e-05 1.70394e-05 1.74508e-05 1.77785e-05 1.83167e-05 1.9553e-05
2.22021e-05 2.7227e-05 3.58354e-05 4.9432e-05 6.9503e-05 9.74128e-05
.000134111 .000179778 .000233477 .000292904 .000354356 .000412982 .000463346
.000500221 .000519466 .000518785 .000498166 .00045989 .000408115 .000348117
.000285407 .000224914 .000170408 .000124237 8.73863e-05 5.97715e-05
4.06628e-05 2.91297e-05 2.44272e-05 2.62696e-05 3.49667e-05 5.1407e-05
7.68814e-05 .000112752 .000159989 .000218641 .000287334 .000362954 .000440623
.000514077 .000576438 .000621252 .000643595 .00064097 .000613777 .000565219
.000500692 .000426798 .000350245 .000276876 .000211016 .000155214 .000110344
7.59584e-05 5.07504e-05 3.30077e-05 2.09713e-05 1.30668e-05 8.01687e-06
4.86099e-06 2.92084e-06 1.74137e-06 1.02958e-06 6.0242e-07 3.47684e-07
1.97167e-07 1.09432e-07 5.92303e-08 3.11667e-08 1.59031e-08 7.85321e-09
3.74705e-09 1.72553e-09 7.65806e-10 3.2738e-10 1.34466e-10 5.32459e-11
1.99819e-11 7.19936e-12 2.40958e-12 7.93399e-13 1.46926e-13 0r22 2.93851e-14
1.46926e-13 4.40777e-13 1.64557e-12 5.23056e-12 1.68965e-11 5.08951e-11
1.46338e-10 4.03899e-10 1.07288e-09 2.74116e-09 6.74545e-09 1.59958e-08
3.65598e-08 8.05593e-08 1.71184e-07 3.50883e-07 6.93952e-07 1.32457e-06
2.44064e-06 4.3422e-06 7.46056e-06 1.2381e-05 1.98476e-05 3.07371e-05
4.59864e-05 6.64661e-05 9.28004e-05 .000125152 .000163007 .000205016
.000248948 .000291798 .000330083 .000360285 .00037937 .000385295 .000377365
.000356366 .000324444 .000284732 .000240849 .000196351 .000154269 .000116807
8.52315e-05 5.99353e-05 4.06193e-05 2.65324e-05 1.6705e-05 1.01388e-05
5.93261e-06 3.34715e-06 1.82108e-06 9.5559e-07 4.8368e-07 2.36182e-07
1.11274e-07 5.05876e-08 2.21945e-08 9.39816e-09 3.84337e-09 1.52268e-09
6.00192e-10 2.81157e-10 2.70196e-10 5.57524e-10 1.40608e-09 3.54549e-09
8.6583e-09 2.03979e-08 4.63252e-08 1.01407e-07 2.13925e-07 4.34846e-07
8.51564e-07 1.60635e-06 2.91834e-06 5.10549e-06 8.59962e-06 1.39444e-05
2.17642e-05 3.2693e-05 4.72598e-05 6.57386e-05 8.79871e-05 .000113316
.000140433 .000167512 .000192396 .000212932 .000227368 .000234734 .000235106
.000229671 .000220557 .000210455 .00020209 .000197674 .000198451 .00020443
.000214384 .000226101 .000236833 .000243855 .000244994 .000239019 .000225826
.000206366 .000182384 .000156029 .000129451 .00010446 8.23209e-05 6.36954e-05
4.87017e-05 3.70575e-05 2.82491e-05 2.1686e-05 1.68138e-05 1.31789e-05
1.04484e-05 8.39886e-06 6.88793e-06 5.82202e-06 5.12834e-06 4.73596e-06
4.56716e-06 4.53757e-06 4.56253e-06 4.56629e-06 4.49099e-06 4.30281e-06
3.99376e-06 3.57901e-06 3.0904e-06 2.56816e-06 2.05249e-06 1.57695e-06
1.16447e-06 8.26323e-07 5.63444e-07 3.69158e-07 2.324e-07 1.40601e-07
8.18191e-08 4.60139e-08 2.56245e-08 1.57796e-08 1.45758e-08 2.40164e-08
5.24381e-08 1.1972e-07 2.67185e-07 5.74833e-07 1.18905e-06 2.3636e-06
4.51465e-06 8.2861e-06 1.46135e-05 2.47654e-05 4.03299e-05 6.31118e-05
9.49085e-05 .000137158 .000190492 .000254263 .000326181 .000402187 .000476666
.000543061 .000594792 .000626333 .000634187 .000617531 .000578357 .000521084
.000451739 .000376918 .000302776 .000234253 .000174655 .000125597 8.72416e-05
5.87038e-05 3.84922e-05 2.48984e-05 1.62754e-05 1.11983e-05 8.52455e-06
7.38681e-06 7.15198e-06 7.37142e-06 7.73877e-06 8.06171e-06 8.24743e-06
8.29853e-06 8.31499e-06 8.49828e-06 9.15433e-06 1.06914e-05 1.36072e-05
1.84583e-05 2.58033e-05 3.61171e-05 4.96775e-05 6.64419e-05 8.594e-05
.000107218 .000128869 .000149161 .000166262 .000178521 .000184747 .000184411
.000177743 .000165666 .000149621 .000131306 .000112394 9.43062e-05
7.80652e-05 6.42422e-05 5.29942e-05 4.41551e-05 3.73529e-05 3.2123e-05
2.80013e-05 2.45874e-05 2.15796e-05 1.87838e-05 1.61047e-05 1.35248e-05
1.10775e-05 8.81967e-06 6.80907e-06 5.08782e-06 3.67417e-06 2.56147e-06
1.72243e-06 1.11639e-06 6.97058e-07 4.19091e-07 2.42535e-07 1.35062e-07
7.23567e-08 3.7284e-08 1.84752e-08 8.80282e-09 4.03235e-09 1.77545e-09
7.51261e-10 3.05576e-10 1.19157e-10 4.45773e-11 1.57798e-11 5.49502e-12
1.82188e-12 4.40777e-13 5.87703e-14 0r38 2.93851e-14 3.82007e-13 1.41049e-12
4.43716e-12 1.35466e-11 3.89353e-11 1.07726e-10 2.84301e-10 7.20729e-10
1.75753e-09 4.1262e-09 9.3309e-09 2.03398e-08 4.27678e-08 8.68118e-08
1.70276e-07 3.23079e-07 5.93703e-07 1.05804e-06 1.83098e-06 3.08102e-06
5.04719e-06 8.05716e-06 1.25426e-05 1.90462e-05 2.82099e-05 4.07349e-05
5.72995e-05 7.84325e-05 .000104346 .000134756 .000168724 .000204583
.000239997 .000272177 .000298254 .000315742 .000323013 .000319656 .000306646
.000286257 .000261741 .000236831 .00021517 .000199761 .000192535 .000194095
.000203657 .000219198 .000237785 .000256047 .000270707 .000279113 .00027966
.000272041 .000257284 .000237573 .00021591 .000195674 .000180167 .000172189
.000173689 .000185508 .000207223 .000237101 .000272216 .000308725 .000342323
.000368822 .000384769 .000387982 .000377872 .000355491 .000323275 .000284557
.000242975 .000201889 .000163954 .00013089 .000103456 8.15997e-05 6.46981e-05
5.18277e-05 4.19987e-05 3.43242e-05 2.81139e-05 2.28986e-05 1.84065e-05
1.45118e-05 1.11775e-05 8.40605e-06 6.20455e-06 4.56802e-06 3.47539e-06
2.8936e-06 2.78337e-06 3.10241e-06 3.80379e-06 4.8301e-06 6.10585e-06
7.53186e-06 8.9852e-06 1.03267e-05 1.14159e-05 1.21308e-05 1.23874e-05
1.21543e-05 1.14584e-05 1.0379e-05 9.03277e-06 7.55317e-06 6.06887e-06
4.68644e-06 3.48017e-06 2.48995e-06 1.7261e-06 1.17874e-06 8.29103e-07
6.60288e-07 6.66049e-07 8.56421e-07 1.2596e-06 1.91948e-06 2.88828e-06
4.21443e-06 5.92641e-06 8.01505e-06 1.04181e-05 1.30121e-05 1.56153e-05
1.80046e-05 1.99457e-05 2.12296e-05 2.17102e-05 2.13311e-05 2.01368e-05
1.8264e-05 1.59159e-05 1.33258e-05 1.07198e-05 8.28522e-06 6.15249e-06
4.38962e-06 3.00906e-06 1.98181e-06 1.25407e-06 7.62449e-07 4.45377e-07
2.49961e-07 1.34786e-07 6.98308e-08 3.47597e-08 1.6624e-08 7.63896e-09
3.37212e-09 1.43029e-09 5.82678e-10 2.27999e-10 8.52463e-11 3.0825e-11
1.05787e-11 3.34991e-12 9.99095e-13 1.76311e-13 0r13 5.87703e-14 3.23237e-13
1.52803e-12 5.75949e-12 2.03345e-11 6.80854e-11 2.17127e-10 6.64046e-10
1.94824e-09 5.49441e-09 1.48933e-08 3.88074e-08 9.72185e-08 2.34178e-07
5.42463e-07 1.20863e-06 2.59061e-06 5.34319e-06 1.06074e-05 2.02753e-05
3.73288e-05 6.6226e-05 .000113278 .000186919 .000297747 .00045821 .000681851
.000982098 .00137072 .00185614 .00244203 .00312634 .00390124 .00475396
.00566845 .00662762 .00761558 .00861943 .00963006 .0106418 .011651 .0126535
.0136426 .0146074 .0155317 .0163955 .0171772 .0178569 .0184207 .0188641
.0191942 .0194303 .0196024 .0197468 .019901 .0200975 .0203582 .0206907
.0210871 .0215249 .0219701 .0223818 .0227174 .0229378 .0230133 .0229279
.0226833 .0223008 .0218207 .0212993 .0208024 .0203976 .0201454 .0200913
.0202602 .0206541 .0212533 .0220216 .0229126 .0238774 .024871 .0258561
.0268043 .0276951 .0285125 .0292421 .029869 .030378 .0307551 .0309911
.0310845 .031044 .0308887 .0306466 .0303508 .0300348 .0297281 .0294521
.0292177 .0290255 .0288666 .0287261 .0285868 .0284337 .0282571 .028055
.0278333 .0276042 .0273827 .0271835 .0270167 .0268864 .0267901 .02672
.0266655 .0266158 .026562 .0264985 .0264232 .0263369 .0262429 .0261467
.0260559 .0259801 .0259304 .0259179 .0259522 .026038 .0261733 .0263474
.0265411 .0267284 .0268798 .0269662 .0269634 .0268552 .026635 .0263063
.025881 .0253773 .024817 .0242231 .0236187 .0230259 .0224663 .0219615
.0215325 .0211995 .0209794 .0208834 .0209139 .0210617 .0213053 .0216114
.021938 .0222393 .0224718 .0226004 .0226032 .0224738 .0222215 .0218683
.0214445 .0209837 .0205182 .0200757 .0196781 .0193417 .0190781 .0188953
.0187988 .0187906 .0188686 .0190247 .0192432 .0195004 .0197654 .0200024
.020174 .0202452 .0201868 .0199772 .0196029 .0190581 .0183428 .0174617
.0164233 .0152404 .0139317 .0125228 .0110475 .00954651 .00806507 .00664913
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.000496327 .000309788 .000186686 .000108565 6.08986e-05 3.29371e-05 1.717e-05
8.62438e-06 4.17284e-06 1.94435e-06 8.72283e-07 3.76698e-07 1.56568e-07
6.26207e-08 2.40976e-08 8.92095e-09 3.17677e-09 1.08778e-09 3.58176e-10
1.13632e-10 3.42925e-11 9.75587e-12 2.20389e-12 2.35081e-13 0r2567
1.17541e-13 8.22784e-13 2.99728e-12 8.87431e-12 2.38607e-11 6.09448e-11
1.49188e-10 3.48273e-10 7.80587e-10 1.68112e-09 3.47779e-09 6.9143e-09
1.32091e-08 2.42511e-08 4.27926e-08 7.25852e-08 1.18379e-07 1.85697e-07
2.80337e-07 4.07653e-07 5.7184e-07 7.75702e-07 1.02171e-06 1.31554e-06
1.67383e-06 2.13821e-06 2.79849e-06 3.82777e-06 5.53179e-06 8.41237e-06
1.32395e-05 2.11181e-05 3.35243e-05 5.22764e-05 7.93992e-05 .000116853
.000166122 .000227711 .000300638 .000382088 .000467369 .00055031 .000624119
.000682622 .000721629 .000740124 .000740952 .000730758 .00071908 .000716717
.000733629 .000776775 .000848341 .000944751 .00105675 .00117062 .00127039
.00134063 .00136919 .0013494 .00128114 .0011706 .00102891 .000869821
.000707362 .000553643 .000417472 .00030382 .000214068 .000146804 9.88449e-05
6.62321e-05 4.50058e-05 3.17031e-05 2.35874e-05 1.86753e-05 1.56405e-05
1.36639e-05 1.22791e-05 1.12402e-05 1.04228e-05 9.75816e-06 9.19599e-06
8.68792e-06 8.1853e-06 7.6446e-06 7.03503e-06 6.34447e-06 5.5813e-06
4.77173e-06 3.95339e-06 3.16722e-06 2.44965e-06 1.82711e-06 1.31339e-06
9.10121e-07 6.09382e-07 3.97558e-07 2.5924e-07 1.80537e-07 1.51378e-07
1.66731e-07 2.26777e-07 3.36149e-07 5.02256e-07 7.32805e-07 1.03267e-06
1.40052e-06 1.82591e-06 2.28755e-06 2.75369e-06 3.1849e-06 3.53922e-06
3.77876e-06 3.87633e-06 3.8205e-06 3.61784e-06 3.29161e-06 2.87737e-06
2.41664e-06 1.9501e-06 1.51193e-06 1.12625e-06 8.06062e-07 5.54281e-07
3.66202e-07 2.32457e-07 1.41775e-07 8.3085e-08 4.68064e-08 2.54147e-08
1.35087e-08 7.64381e-09 6.2509e-09 1.0021e-08 2.33943e-08 5.83116e-08
1.42362e-07 3.35029e-07 7.57953e-07 1.64769e-06 3.44153e-06 6.90655e-06
1.3317e-05 2.46709e-05 4.39135e-05 7.5101e-05 .000123403 .000194825
.000295525 .000430704 .000603112 .00081143 .00104891 .00130275 .00155459
.00178241 .0019635 .00207821 .00211341 .00206495 .00193853 .00174851
.00151529 .00126171 .00100939 .000775876 .000573008 .000406599 .000277217
.000181619 .00011438 6.93443e-05 4.07006e-05 2.36292e-05 1.46019e-05
1.14557e-05 1.33708e-05 2.08492e-05 3.573e-05 6.12195e-05 .000101856
.000163291 .000251746 .000373081 .00053147 .000727866 .000958593 .00121452
.00148126 .0017407 .00197379 .00216412 .0023015 .00238457 .00242155 .0024289
.00242797 .00244053 .00248428 .00256946 .00269732 .00286072 .00304627
.00323763 .00341877 .00357686 .00370427 .00379952 .00386742 .00391809
.00396502 .0040222 .00410052 .00420419 .00432803 .00445662 .00456596
.00462749 .00461393 .00450539 .00429431 .00398799 .00360808 .00318725
.0027639 .00237611 .00205607 .00182582 .00169476 .00165914 .00170319
.00180175 .00192404 .00203803 .00211504 .00213364 .00208244 .00196101
.00177904 .00155371 .00130619 .001058 .000827961 .000630432 .000474842
.000366378 .000307317 .000298459 .000340145 .000432562 .000575263 .0007661
.000999981 .00126795 .00155705 .00185135 .00213384 .00238904 .00260548
.00277732 .00290459 .00299209 .00304725 .00307777 .00308996 .0030882
.00307551 .00305484 .00303017 .00300684 .0029908 .00298719 .0029987 .00302467
.00306119 .00310232 .00314167 .00317392 .00319555 .00320473 .00320086
.00318407 .00315552 .0031183 .00307874 .0030473 .00303839 .00306864 .003154
.00330629 .00353041 .00382289 .00417258 .00456302 .00497594 .00539472
.00580701 .00620568 .00658814 .00695454 .00730548 .0076402 .00795567
.00824692 .00850813 .00873426 .00892232 .00907216 .00918634 .00926938
.00932649 .00936237 .0093801 .00938073 .00936326 .00932533 .00926426
.00917825 .00906757 .00893519 .00878688 .00863055 .00847491 .00832791
.0081952 .00807915 .00797865 .00788968 .00780658 .00772339 .00763505
.00753809 .00743066 .00731235 .00718384 .00704682 .0069042 .0067603 .00662069
.00649145 .00637767 .00628177 .00620205 .00613238 .0060632 .0059838 .00588531
.00576337 .00561991 .0054633 .00530707 .00516761 .00506152 .00500321
.00500336 .0050681 .00519904 .00539368 .00564594 .00594666 .00628403
.00664397 .00701066 .00736753 .00769857 .00799 .00823205 .00842035 .00855662
.00864849 .00870825 .00875082 .00879129 .00884243 .00891274 .00900527
.00911735 .00924147 .00936681 .0094814 .0095744 .00963814 .00966957 .00967081
.00964884 .00961424 .00957933 .00955604 .00955387 .00957829 .00962974
.0097034 .00978965 .00987514 .00994437 .00998173 .00997362 .00991062
.00978916 .0096125 .0093907 .00913934 .00887735 .0086241 .00839666 .00820741
.00806292 .00796392 .00790638 .00788329 .00788654 .00790847 .00794276
.00798466 .00803066 .00807793 .00812377 .00816532 .00819945 .00822285
.0082323 .00822483 .00819814 .00815087 .00808317 .00799709 .00789695
.00778934 .00768268 .00758635 .00750944 .0074595 .00744143 .00745687
.00750404 .00757811 .00767195 .00777693 .00788387 .00798378 .00806859
.00813169 .00816846 .0081767 .00815688 .0081122 .00804823 .00797233 .00789257
.00781667 .00775082 .00769894 .00766235 .0076401 .00762973 .00762839 .0076338
.00764492 .00766197 .00768582 .00771704 .0077548 .00779624 .00783644
.00786918 .00788822 .00788887 .00786925 .00783092 .00777877 .00772014
.00766347 .00761688 .00758696 .00757808 .00759223 .00762936 .00768797
.00776576 .00786014 .00796836 .00808737 .00821333 .00834109 .00846373
.00857256 .00865769 .00870915 .00871856 .00868079 .0085954 .00846732
.00830665 .00812753 .00794631 .00777947 .00764157 .00754369 .00749245
.00748961 .00753225 .00761333 .00772256 .00784753 .00797502 .00809251
.00818961 .00825939 .00829925 .00831116 .00830113 .00827789 .00825122 .00823
.0082206 .00822586 .00824487 .00827341 .00830512 .00833284 .00835001 .0083519
.0083363 .00830383 .00825764 .0082027 .00814483 .00808955 .00804119 .00800219
.00797303 .00795253 .00793855 .00792876 .00792137 .00791549 .00791112
.00790882 .00790918 .0079123 .00791742 .00792275 .00792558 .00792256
.00791007 .0078847 .00784367 .00778524 .0077091 .00761659 .0075109 .007397
.00728147 .00717211 .00707736 .0070056 .00696436 .00695948 .00699439
.00706959 .00718245 .00732739 .0074965 .00768041 .00786922 .00805344
.00822467 .00837599 .00850208 .00859925 .00866537 .00869986 .00870375
.00867971 .00863204 .00856652 .00849008 .00841038 .00833522 .00827199
.00822702 .00820502 .00820848 .00823715 .00828776 .00835407 .00842733
.00849738 .008554 .00858854 .00859525 .00857219 .00852141 .00844828 .00836039
.008266 .00817255 .0080855 .00800777 .00793977 .00788007 .00782654 .00777756
.00773306 .00769509 .00766773 .00765631 .00766628 .0077019 .00776523
.00785559 .00796964 .00810196 .00824595 .00839471 .00854172 .0086813
.00880874 .00892036 .0090136 .00908725 .00914183 .00917995 .00920653
.00922859 .00925457 .00929311 .00935161 .00943477 .00954351 .00967463
.00982122 .00997374 .0101217 .0102551 .0103663 .0104507 .0105074 .0105389
.0105508 .0105505 .010546 .0105438 .0105482 .0105599 .010576 .0105908
.0105974 .0105894 .0105633 .0105191 .0104608 .0103952 .0103304 .0102732
.010227 .0101911 .0101601 .0101253 .0100767 .0100052 .00990476 .00977384
.00961529 .00943542 .00924238 .0090442 .00884732 .00865571 .00847081
.00829208 .00811786 .00794626 .00777588 .00760626 .0074381 .00727329
.00711468 .00696584 .00683053 .00671216 .00661324 .00653499 .00647716
.00643811 .00641507 .00640437 .00640164 .00640179 .00639889 .00638623
.00635655 .00630264 .00621828 .00609918 .00594366 .00575293 .00553074
.00528263 .0050149 .00473386 .00444534 .00415483 .00386791 .00359091
.00333133 .00309789 .00290004 .00274687 .00264589 .00260166 .0026148
.00268149 .00279366 .00293987 .00310673 .00328069 .00344992 .0036059
.00374447 .0038662 .00397589 .00408144 .00419219 .00431706 .00446293 .0046334
.00482831 .00504382 .00527315 .00550773 .00573842 .00595669 .00615552
.00632999 .00647746 .00659759 .00669205 .00676418 .00681854 .00686046
.00689554 .00692922 .00696643 .00701125 .00706677 .00713496 .00721666
.00731167 .00741887 .00753641 .00766195 .00779282 .00792619 .00805909
.00818834 .0083105 .00842183 .00851841 .00859644 .00865281 .00868565
.00869493 .00868291 .00865411 .00861504 .00857345 .00853737 .00851406
.00850913 .00852596 .0085655 .0086265 .00870599 .00879987 .00890347 .00901196
.00912058 .0092249 .00932104 .00940606 .00947839 .00953819 .00958742
.00962939 .00966778 .00970539 .00974283 .00977772 .00980463 .00981599
.00980373 .00976127 .00968531 .009577 .0094421 .00929018 .00913309 .00898311
.00885124 .00874598 .00867277 .00863411 .00863003 .00865878 .00871736
.00880176 .00890692 .00902658 .00915308 .00927758 .00939066 .0094835
.00954928 .00958474 .00959128 .00957526 .00954734 .00952068 .00950838
.00952072 .00956277 .00963305 .00972362 .00982166 .0099121 .00998079 .0100174
.0100172 .00998234 .00992045 .00984371 .00976642 .00970277 .00966501
.00966195 .0096982 .00977396 .00988532 .0100251 .0101839 .0103521 .010521
.0106841 .0108381 .0109828 .0111197 .0112509 .0113772 .0114968 .0116049
.0116938 .0117545 .0117785 .0117596 .011695 .0115865 .0114394 .0112617
.0110622 .0108487 .0106265 .0103981 .0101635 .00992099 .00966988 .00941211
.0091542 .00890806 .00869045 .0085211 .0084196 .00840186 .00847687 .00864459
.0088955 .00921206 .00957149 .00994939 .0103232 .0106745 .0109907 .0112639
.0114906 .0116688 .011797 .0118727 .011892 .0118499 .011742 .0115653 .0113207
.0110136 .0106558 .0102657 .0098684 .00949428 .00917671 .00894829 .00883642
.00885882 .00902008 .0093102 .00970576 .0101736 .0106761 .0111777 .0116493
.0120718 .0124364 .0127431 .0129967 .013204 .0133705 .0134992 .0135907
.0136445 .0136606 .0136408 .0135891 .0135116 .013415 .0133059 .0131893
.0130683 .0129444 .0128181 .0126901 .0125621 .012438 .012324 .012228 .0121588
.012124 .0121288 .012174 .012255 .0123627 .0124837 .0126031 .0127062 .0127813
.0128211 .0128239 .0127936 .0127389 .0126724 .0126083 .0125614 .0125445
.0125672 .0126344 .0127461 .0128972 .0130785 .0132789 .0134871 .0136941
.0138945 .0140877 .0142776 .0144716 .014679 .0149092 .0151692 .0154623
.0157871 .0161364 .0164981 .0168559 .0171909 .0174837 .017716 .0178726
.0179426 .0179203 .0178056 .0176032 .0173232 .0169799 .016591 .016177
.0157592 .0153583 .0149922 .0146742 .0144119 .0142064 .014053 .0139418
.0138602 .0137939 .013729 .0136533 .0135569 .0134326 .0132757 .0130833
.0128537 .0125857 .012278 .0119292 .0115382 .0111047 .0106305 .0101201
.00958211 .00902922 .00847848 .00795032 .00746684 .00704949 .00671625
.00647916 .00634262 .00630306 .00635001 .00646849 .00664206 .00685572
.00709799 .00736142 .00764167 .00793517 .0082362 .00853432 .00881284
.00904916 .00921692 .00928976 .0092458 .00907184 .00876636 .00834056
.00781724 .00722765 .00660689 .00598876 .0054011 .00486235 .00438019 .0039524
.00356983 .00322058 .00289446 .00258661 .00229929 .00204157 .00182687
.00166933 .00157957 .00156122 .00160882 .00170777 .00183625 .00196898
.0020818 .00215636 .00218361 .00216547 .00211389 .00204781 .00198831 .0019534
.00195347 .00198858 .00204829 .00211396 .00216289 .00217346 .00212969
.00202443 .00186043 .00164921 .00140821 .00115717 .000914575 .000694999
.000507689 .000356452 .000240524 .000155972 9.71971e-05 5.82062e-05
3.34957e-05 1.85229e-05 9.843e-06 5.02623e-06 2.46634e-06 1.16294e-06
5.26935e-07 2.2943e-07 9.59922e-08 3.85938e-08 1.49105e-08 5.53549e-09
1.97439e-09 6.76534e-10 2.22416e-10 7.0113e-11 2.10985e-11 6.05334e-12
1.61618e-12 4.11392e-13 8.81554e-14 2.93851e-14 0
@DYNINFO
# From PhononDOSAnalyser ("dos_clathrates.dat", atom with label "O")
element O
fraction 1/3
type vdos
vdos_egrid .00078588442834231 .30686718809851
vdos_density .000674889 .000755069 .000847565 .00100019 .00109134 .00114217
.0013067 .00139506 .00149283 .00158137 .00188003 .00190104 .00218234
.00248375 .00233743 .0025473 .00294318 .00303383 .00310394 .00324307 .0033263
.00329644 .003362 .00336786 .00338495 .00353614 .00333321 .00351033 .00348076
.00354289 .00358711 .00339904 .00359233 .00408357 .00416003 .00391281
.00399873 .00409793 .00426289 .00435292 .00447124 .00461442 .00468606
.0049195 .00481241 .00509163 .00463587 .00526069 .00513764 .00546015
.00569727 .00607814 .00583794 .00621506 .00619737 .00663238 .00654205
.00679037 .00708121 .00691802 .00736955 .00758875 .00726088 .00718354
.00715909 .00679487 .00666796 .0068475 .00675909 .00673394 .00698299
.00657201 .00704763 .00697195 .00703723 .00737339 .00757523 .00805949
.00830956 .00853426 .00914562 .00913706 .00943449 .00954864 .00983482
.0103833 .0104183 .0106897 .0119994 .0121419 .0119469 .0120664 .01252
.0124453 .0128566 .0122634 .0120883 .011916 .0121684 .0115823 .0125387
.0120737 .0123684 .0124324 .0125521 .0127738 .0133188 .0140833 .013676
.0142555 .0147751 .0148085 .0155034 .0155392 .0157181 .0156402 .0151779
.0163813 .0159068 .0159119 .0162076 .016458 .0174818 .0171493 .0167298
.0171912 .0174492 .0183699 .0188681 .0192196 .0199311 .0214758 .022284
.0230726 .0250344 .0248958 .0259336 .0269165 .0285485 .0286028 .0305962
.0318924 .0315645 .032477 .0325026 .032657 .0335646 .0342442 .0340333
.0336558 .0349683 .0356119 .0365228 .0354035 .0374691 .036143 .0366282
.0369562 .0356097 .0365086 .0367734 .0363441 .0368973 .0364764 .0373411
.036238 .0359567 .0367346 .035054 .0336217 .0346463 .0340111 .0329549
.0325982 .0326036 .0304909 .0311853 .0307274 .0308742 .0314071 .0318618
.0316759 .0331895 .0325656 .0343417 .0356952 .0357723 .0374356 .0381498
.0391242 .0419871 .0445686 .0448292 .0491674 .0514817 .0531173 .0558146
.0562328 .0527522 .0514212 .0510693 .0513335 .0516512 .0507015 .0531412
.054964 .0545944 .0540556 .0549183 .0491179 .0484683 .049165 .0496617
.0473536 .046238 .0490554 .0510369 .0479555 .0500365 .0514065 .0489547
.0499111 .0514999 .0484291 .0493676 .0520684 .0508438 .0454976 .0444879
.0452373 .0445014 .0453867 .0434981 .0424203 .0425385 .0408416 .0433499
.0449568 .0428061 .0410944 .0428613 .0444847 .0431917 .0392008 .0399944
.0462971 .0434802 .0461285 .0473047 .0459957 .0415726 .0413137 .0425755
.0416809 .0420318 .0388454 .0369619 .035361 .0379087 .0415655 .0457428
.0409168 .0400969 .0398205 .0393332 .0403747 .0357518 .0324541 .0298769
.0310532 .0327183 .0340239 .0387421 .0383367 .0380893 .0394056 .0383265
.0357273 .031068 .0192877 .0190567 .0183062 .0199199 .0223487 .0126937
.00876801 .0114588 .0108052 .0113709 .0107207 .00660263 .00941817 .0103723
.00854907 .00948233 .0101446 .00843493 .00763291 .00920724 .0123681 .0129598
.012698 .0167146 .0180557 .0172042 .0179326 .013639 .0119284 .011285 .0103791
.00789626 .00734527 .0066773 .00747484 .00657155 .0039901 .00407739 .00648212
.00698679 .00885912 .0105276 .0117856 .0132424 .0102251 .0114723 .00931912
.0101334 .0103833 .00859782 .0088472 .0081388 .0125224 .00922078 .00798866
.00872501 .00965 .00912997 .00691274 .00718968 .00768455 .0111128 .0103183
.00880212 .00869114 .00907719 .00725495 .00738868 .00977084 .00746108
.0075748 .00606262 .00500364 .00650994 .00706481 .0073385 .006867 .01164
.00847415 .00512676 .00592788 .008009 .00719264 .0067719 .00865266 .00801537
.00584102 .00596968 .00785274 .00904793 .00871297 .0122269 .014073 .0157855
.0138755 .016539 .0176439 .0181242 .0187271 .0192262 .0203868 .0198953
.0174719 .0171872 .0157876 .015232 .0154121 .0126245 .0141584 .0141845
.0158945 .0148839 .014164 .0122197 .0110704 .011684 .0101672 .00903224
.0106256 .0121979 .00810816 .00722995 .0102758 .00989589 .00728332 .00859578
.00972313 .00889964 .0107947 .0124322 .0130666 .010915 .0102302 .0112204
.0141497 .0162499 .0172474 .0166481 .0157039 .018139 .021276 .0224327
.0219951 .019832 .0199578 .0190077 .019402 .0195621 .0192715 .0206631
.0210046 .0215957 .0188052 .0175178 .0182271 .0183156 .0192928 .0217952
.0190074 .018925 .0178813 .0170613 .0166688 .0169502 .0140958 .0169435
.0179461 .0155805 .0164488 .0187522 .0185803 .0189683 .0178362 .0168229
.0165093 .0179859 .0199789 .0205952 .0201873 .0198142 .0219524 .0219699
.0224678 .0254712 .0258803 .0239208 .0187047 .01939 .0196614 .0215939
.0212519 .021918 .0236608 .0251758 .026907 .0254412 .0207618 .0207852 .022516
.0221525 .0255283 .0262817 .0233409 .0229097 .0244543 .0227321 .0228941
.021933 .0215519 .0203961 .0231921 .0227359 .0240204 .0207631 .0209634
.0220726 .0201092 .0198371 .02087 .0214578 .0219482 .0242503 .0245477
.0241281 .0236352 .0202263 .0221221 .0209099 .0190157 .0208331 .0213542
.0203127 .0201138 .0191465 .0195078 .021928 .0228776 .0225758 .0206269
.0198684 .0227321 .0223175 .020638 .0173366 .0174469 .020496 .0211284
.0220324 .0233823 .0215491 .0202864 .0201238 .0204247 .0193664 .0188891
.0193197 .0184908 .0160459 .0149423 .0130269 .0128144 .0142172 .0160987
.0173524 .0174342 .0175404 .0170582 .0177759 .0181645 .019188 .0204025
.0224095 .023205 .0244473 .0244766 .0266701 .0274924 .0279764 .0277355
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.0342599 .0333089 .0327768 .0338113 .0308415 .0289426 .0281501 .0281502
.0272002 .0281589 .0305455 .0314392 .0336796 .032746 .0344314 .033229 .031512
.0331446 .0334115 .0353955 .0329714 .0333953 .0350838 .0318154 .0312418
.0313981 .0293117 .0276834 .0298781 .0285831 .0280745 .0275923 .0250112
.0250957 .0233059 .0238999 .0257116 .0245253 .0239747 .0230577 .0231892
.022435 .0225029 .0217607 .0219336 .0212263 .0215679 .0216729 .021064 .023607
.0225046 .0229939 .0236208 .0248302 .0237084 .022829 .022193 .0227123 .024027
.026576 .0280153 .0295861 .0309801 .0313057 .0321331 .0328759 .0314076
.0317336 .0332569 .0320651 .033505 .0342399 .0360223 .0365591 .0384061
.0385908 .0389591 .041318 .0402029 .0413541 .0418982 .0418867 .0415345
.0413607 .0433314 .0473363 .0459065 .046132 .0437854 .0438345 .0405769
.0392289 .0366955 .0359045 .0367343 .0372672 .0380712 .0383951 .0386178
.0419344 .0420203 .0434626 .0427841 .0435439 .0456912 .0474484 .0469808
.0467533 .0452146 .0432317 .0449242 .0443266 .0419944 .0428584 .0406341
.0421378 .0394079 .0386877 .0380003 .0380007 .0391937 .0397591 .0422594
.0405975 .042767 .0421841 .0409284 .0437575 .0463475 .0469814 .0498985
.0528316 .0524301 .053692 .0548636 .0536511 .0547435 .0508332 .0490931
.0433762 .0434035 .0438126 .0435438 .0408384 .0402937 .0389988 .0395836
.0388251 .0388142 .0400258 .0406602 .0403548 .0390596 .0405061 .0407113
.0418034 .0449834 .0460068 .0487336 .0503475 .0476638 .0483683 .0482559
.0460279 .0456126 .0454744 .0449011 .0423823 .0408379 .0392552 .0399092
.0397316 .0388434 .0397585 .0345858 .034228 .0315239 .0311058 .0313375
.033958 .0342651 .0367284 .0408784 .0407325 .0414008 .0397138 .0379414
.0358483 .0342091 .0339299 .0332964 .031938 .0294118 .0279107 .0292562
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.0290724 .0249215 .020848 .0163027 .0128161 .0117017 .0121046 .0128161
.0111277 .00922261 .00968085 .0110009 .0123294 .00997303 .00661313 .00506265
.0045913 .00470795 .00531778 .00618036 .007691 .00776267 .00939718 .00793896
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.00248346 .00187365 .001631 .00144749 .00121111 .00106871 .000939928
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.000287392 .00028755 .000275984 .000276753 .000276947 .000266946 .000274812
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.000213942 .000209152 .000215267 .00021369 .000209487 .000205745 .000210875
.000200971 .00020077 .000195399 .000208539 .000202407 .000196881 .000204231
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