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HighNESS_136D2O_8THF_sg227_ClathrateHydrate-sII.ncmat
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HighNESS_136D2O_8THF_sg227_ClathrateHydrate-sII.ncmat
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NCMAT v5
#
# Structure II (sII) clathrate hydrates
#
# Structure and PDOS provided by Sara Laporte from Milano
# The cage structure is formed by 136 D2O molecules.
# 8 tetrahydrofuran (THF) with the formula (CH2)4O are located
# in 8 large cages.
# To differentiate the oxygen atoms, X1 is
# used for the atoms in THF.
# Total atoms: 136 * 3 + 8 * 13 = 512
# Fraction of atoms:
# C: 4 * 8 / 512 = 1/16
# H: 8 * 8 / 512 = 1/8
# X1: 1 * 8 / 512 = 1/64
# D: 2 * 136 / 512 = 17/32
# O: 1 * 136 / 512 = 17/64
# If the atom positions are beyond +-1, it will shift -+1 to be
# in the interval [-1;1].
#
#NCRYSTALMATCFG[temp=1K]
@ATOMDB
X1 is O
@CELL
cubic 17.13
@SPACEGROUP
227
@ATOMPOSITIONS
C 0.650613 0.632750 0.546818
C 0.650613 0.132750 0.046818
C 0.150613 0.132750 0.546818
C 0.150613 0.632750 0.046818
C 0.581903 0.665207 0.593870
C 0.581903 0.165207 0.093812
C 0.081903 0.165207 0.593812
C 0.081903 0.665207 0.093812
C 0.605312 0.644367 0.677758
C 0.605254 0.144367 0.177758
C 0.105254 0.144367 0.677758
C 0.105312 0.644367 0.177758
C 0.643433 0.564857 0.665849
C 0.643433 0.064857 0.165849
C 0.143433 0.064857 0.665849
C 0.143433 0.564857 0.165849
C 0.398832 0.413835 0.309983
C 0.398832 0.913835 0.809983
C 0.898832 0.913835 0.309983
C 0.898832 0.413835 0.809983
C 0.316054 0.386515 0.327554
C 0.316054 0.886515 0.827554
C 0.815995 0.886515 0.327554
C 0.815995 0.386515 0.827554
C 0.323526 0.361821 0.413310
C 0.323526 0.861821 0.913310
C 0.823526 0.861821 0.413310
C 0.823526 0.361821 0.913310
C 0.406013 0.327320 0.416229
C 0.406013 0.827321 0.916229
C 0.906013 0.827321 0.416229
C 0.906013 0.327320 0.916229
H 0.696147 0.677466 0.538179
H 0.696147 0.177466 0.038179
H 0.196147 0.177466 0.538179
H 0.196147 0.677466 0.038179
H 0.633158 0.610158 0.489434
H 0.133158 0.110158 0.489434
H 0.527321 0.635377 0.577992
H 0.527321 0.135377 0.077992
H 0.027320 0.135318 0.577992
H 0.027320 0.635377 0.077992
H 0.573555 0.727963 0.584647
H 0.573555 0.227963 0.084647
H 0.073555 0.227963 0.584647
H 0.073555 0.727963 0.084647
H 0.555575 0.642615 0.717980
H 0.555575 0.142615 0.217980
H 0.055575 0.142615 0.717980
H 0.055575 0.642615 0.217980
H 0.648103 0.686573 0.700350
H 0.648044 0.186573 0.200350
H 0.148044 0.186573 0.700350
H 0.148103 0.686573 0.200350
H 0.599008 0.518097 0.663689
H 0.599008 0.018097 0.163689
H 0.099008 0.018097 0.663689
H 0.099008 0.518097 0.163689
H 0.686690 0.549737 0.710683
H 0.686690 0.049737 0.210683
H 0.186690 0.049737 0.710683
H 0.186690 0.549737 0.210683
H 0.407823 0.474431 0.330298
H 0.407823 0.974431 0.830298
H 0.907823 0.974431 0.330298
H 0.907823 0.474431 0.830298
H 0.414478 0.410391 0.248044
H 0.414478 0.910391 0.748044
H 0.914478 0.910391 0.248044
H 0.914478 0.410391 0.748044
H 0.300876 0.336194 0.290718
H 0.300876 0.836194 0.790718
H 0.800876 0.836194 0.290718
H 0.800876 0.336194 0.790718
H 0.272213 0.432166 0.318097
H 0.272213 0.932166 0.818097
H 0.772213 0.932166 0.318097
H 0.772213 0.432166 0.818097
H 0.278984 0.319615 0.431640
H 0.278984 0.819615 0.931640
H 0.778984 0.819615 0.431640
H 0.778984 0.319615 0.931640
H 0.319089 0.413193 0.451547
H 0.319089 0.913193 0.951547
H 0.819089 0.913193 0.451547
H 0.819089 0.413193 0.951547
H 0.405371 0.263573 0.408114
H 0.405371 0.763573 0.908114
H 0.905371 0.763573 0.408114
H 0.905371 0.263573 0.908114
H 0.436194 0.340455 0.471337
H 0.436194 0.840455 0.971337
H 0.936194 0.840455 0.471337
H 0.936194 0.340455 0.971337
H 0.633158 0.110158 -0.010566
H 0.133158 0.610158 -0.010566
X1 0.683596 0.569235 0.591886
X1 0.683596 0.069235 0.091886
X1 0.183596 0.069235 0.591886
X1 0.183596 0.569235 0.091886
X1 0.449562 0.361529 0.352189
X1 0.449562 0.861530 0.852189
X1 0.949562 0.861530 0.352189
X1 0.949562 0.361529 0.852189
D 0.329831 0.601460 0.263047
D 0.329831 0.101459 0.763047
D 0.829831 0.101459 0.263047
D 0.829831 0.601460 0.763047
D 0.264332 0.143608 0.402335
D 0.264332 0.643608 0.902335
D 0.764332 0.643608 0.402335
D 0.764332 0.143608 0.902335
D 0.447811 0.726095 0.447110
D 0.447811 0.226095 0.947110
D 0.947811 0.226095 0.447110
D 0.947811 0.726095 0.947110
D 0.474664 0.408757 0.599008
D 0.474664 0.908757 0.099008
D 0.974664 0.908757 0.599008
D 0.974664 0.408757 0.099008
D 0.598832 0.269177 0.332283
D 0.598832 0.769177 0.832283
D 0.098832 0.769177 0.332283
D 0.098832 0.269177 0.832283
D 0.721833 0.453824 0.448687
D 0.721833 0.953824 0.948687
D 0.221833 0.953824 0.448687
D 0.221833 0.453824 0.948687
D 0.653707 0.515762 0.849387
D 0.653707 0.015762 0.349387
D 0.153707 0.015762 0.849387
D 0.153707 0.515762 0.349387
D 0.514653 0.586573 0.385114
D 0.514653 0.086573 0.885114
D 0.014653 0.086573 0.385114
D 0.014653 0.586573 0.885114
D 0.549854 0.192002 0.430940
D 0.549854 0.692002 0.930940
D 0.049854 0.692002 0.430940
D 0.049854 0.192002 0.930940
D 0.581962 0.392703 0.512434
D 0.581962 0.892703 0.012434
D 0.081961 0.892703 0.512434
D 0.081961 0.392703 0.012434
D 0.310333 0.550438 0.548745
D 0.310333 0.050438 0.048745
D 0.810333 0.050438 0.548745
D 0.810333 0.550438 0.048745
D 0.846994 0.517863 0.655400
D 0.846994 0.017863 0.155400
D 0.346994 0.017863 0.655400
D 0.346994 0.517863 0.155400
D 0.391068 0.159253 0.223351
D 0.391068 0.659253 0.723351
D 0.891068 0.659253 0.223351
D 0.891068 0.159253 0.723351
D 0.136252 0.334326 0.472212
D 0.136252 0.834326 0.972212
D 0.636252 0.834326 0.472212
D 0.636252 0.334326 0.972212
D 0.635493 0.406947 0.762230
D 0.635493 0.906947 0.262230
D 0.135493 0.906947 0.762230
D 0.135493 0.406947 0.262230
D 0.870345 0.605254 0.635727
D 0.870345 0.105254 0.135727
D 0.370344 0.105254 0.635727
D 0.370344 0.605254 0.135727
D 0.849154 0.660829 0.514127
D 0.849154 0.160887 0.014127
D 0.349154 0.160829 0.514127
D 0.349154 0.660887 0.014127
D 0.425978 0.813952 0.425102
D 0.425978 0.313952 0.925102
D 0.925978 0.313952 0.425102
D 0.925978 0.813952 0.925102
D 0.473730 0.202510 0.541098
D 0.473730 0.702510 0.041097
D 0.795330 0.445126 0.559895
D 0.795330 0.945126 0.059895
D 0.295330 0.945126 0.559895
D 0.295330 0.445126 0.059895
D 0.425219 0.431407 0.809107
D 0.425219 0.931407 0.309107
D 0.925219 0.931407 0.809107
D 0.925219 0.431407 0.309107
D 0.263398 0.600876 0.329714
D 0.263398 0.100876 0.829714
D 0.763398 0.100876 0.329714
D 0.763398 0.600876 0.829714
D 0.351956 0.119381 0.383596
D 0.351956 0.619381 0.883596
D 0.851956 0.619381 0.383596
D 0.851956 0.119381 0.883596
D 0.474606 0.141798 0.333508
D 0.474606 0.641798 0.833508
D 0.974606 0.641798 0.333508
D 0.974606 0.141798 0.833508
D 0.561179 0.564507 0.174548
D 0.561179 0.064507 0.674548
D 0.061179 0.064507 0.174548
D 0.061179 0.564507 0.674548
D 0.351080 0.353999 0.622417
D 0.351080 0.853999 0.122417
D 0.851080 0.853999 0.622417
D 0.851080 0.353999 0.122417
D 0.268885 0.201926 0.196030
D 0.268885 0.701926 0.696030
D 0.768885 0.701926 0.196030
D 0.768885 0.201926 0.696030
D 0.201343 0.202919 0.261121
D 0.201343 0.702919 0.761121
D 0.701343 0.702919 0.261121
D 0.701343 0.202919 0.761121
D 0.438529 0.441389 0.678050
D 0.438529 0.941389 0.178050
D 0.938529 0.941389 0.678050
D 0.938529 0.441389 0.178050
D 0.598249 0.334326 0.265791
D 0.598249 0.834326 0.765791
D 0.098249 0.834326 0.265791
D 0.098249 0.334326 0.765791
D 0.602977 0.368476 0.600000
D 0.602977 0.868476 0.100000
D 0.102977 0.868476 0.600000
D 0.102977 0.368476 0.100000
D 0.155575 0.154641 0.149329
D 0.155575 0.654641 0.649329
D 0.655575 0.654641 0.149329
D 0.655575 0.154641 0.649329
D 0.598249 0.477350 0.405196
D 0.598249 0.977350 0.905196
D 0.098249 0.977350 0.405196
D 0.098249 0.477350 0.905196
D 0.155225 0.229422 0.382078
D 0.155225 0.729422 0.882137
D 0.655225 0.729422 0.382137
D 0.655225 0.229422 0.882078
D 0.549212 0.553707 0.305779
D 0.549212 0.053707 0.805779
D 0.049212 0.053707 0.305779
D 0.049212 0.553707 0.805779
D 0.787624 0.724752 0.788033
D 0.787624 0.224752 0.288033
D 0.287624 0.224752 0.788033
D 0.287624 0.724752 0.288033
D 0.222358 0.351897 0.581553
D 0.222358 0.851897 0.081553
D 0.722358 0.851897 0.581553
D 0.722358 0.351897 0.081553
D 0.539872 0.268943 0.539988
D 0.539872 0.768943 0.039988
D 0.039872 0.768943 0.539988
D 0.039872 0.268943 0.039988
D 0.721600 0.392644 0.654466
D 0.721600 0.892645 0.154466
D 0.221600 0.892645 0.654466
D 0.221600 0.392644 0.154466
D 0.406071 0.601751 0.472738
D 0.406071 0.101751 0.972738
D 0.906071 0.101751 0.472738
D 0.906071 0.601751 0.972738
D 0.833859 0.905779 0.900350
D 0.833859 0.405779 0.400350
D 0.333859 0.405779 0.900350
D 0.333859 0.905779 0.400350
D 0.834034 0.839463 0.834092
D 0.834034 0.339463 0.334092
D 0.334034 0.339463 0.834092
D 0.334034 0.839463 0.334092
D 0.088383 0.155225 0.084588
D 0.088383 0.655225 0.584588
D 0.588383 0.655225 0.084588
D 0.588383 0.155225 0.584588
D 0.178984 0.562288 0.558611
D 0.178984 0.062288 0.058611
D 0.678984 0.062288 0.558611
D 0.678984 0.562288 0.058611
D 0.721424 0.791127 0.787799
D 0.721424 0.291127 0.287799
D 0.221424 0.291127 0.787799
D 0.221424 0.791127 0.287799
D 0.787858 0.519323 0.448862
D 0.287858 0.519323 0.948862
D 0.384822 0.625978 0.385464
D 0.384822 0.125919 0.885464
D 0.884822 0.125978 0.385464
D 0.884822 0.625919 0.885464
D 0.472913 0.543433 0.196264
D 0.472913 0.043433 0.696264
D 0.513485 0.451722 0.788150
D 0.513485 0.951722 0.288149
D 0.198949 0.473905 0.537653
D 0.698949 0.473905 0.037653
D 0.389842 0.515412 0.580560
D 0.389842 0.015412 0.080560
D 0.889842 0.015412 0.580560
D 0.889842 0.515412 0.080560
D 0.407122 0.268360 0.136836
D 0.407122 0.768360 0.636836
D 0.907122 0.768360 0.136836
D 0.907122 0.268360 0.636836
D 0.621541 0.390076 0.385464
D 0.621483 0.890076 0.885464
D 0.121483 0.890076 0.385464
D 0.121483 0.390076 0.885464
D 0.367367 0.137536 0.135844
D 0.367367 0.637536 0.635844
D 0.867367 0.637536 0.135844
D 0.867367 0.137536 0.635844
D 0.849212 0.726912 0.580560
D 0.849212 0.226912 0.080560
D 0.349212 0.226912 0.580560
D 0.349212 0.726912 0.080560
D 0.688616 0.311851 0.684822
D 0.688616 0.811851 0.184822
D 0.188616 0.811851 0.684822
D 0.188616 0.311851 0.184822
D 0.134676 0.376182 0.601926
D 0.134676 0.876182 0.101926
D 0.634676 0.876182 0.601926
D 0.634676 0.376182 0.101926
D 0.135552 0.142090 0.357385
D 0.135552 0.642090 0.857385
D 0.635552 0.642090 0.357385
D 0.635552 0.142090 0.857385
D 0.601985 0.139229 0.375131
D 0.601985 0.639229 0.875131
D 0.101985 0.639229 0.375131
D 0.101985 0.139229 0.875131
D 0.689084 0.549504 0.928021
D 0.689084 0.049504 0.428021
D 0.189083 0.049504 0.928021
D 0.189083 0.549504 0.428021
D 0.057034 0.301868 0.436311
D 0.057034 0.801868 0.936311
D 0.557034 0.801868 0.436311
D 0.557034 0.301868 0.936311
D 0.849212 0.390426 0.612143
D 0.849212 0.890426 0.112142
D 0.349212 0.890426 0.612143
D 0.349212 0.390426 0.112142
D 0.437828 0.303503 0.057151
D 0.437828 0.803503 0.557151
D 0.937828 0.803503 0.057151
D 0.937828 0.303503 0.557151
D 0.298365 0.300992 0.677525
D 0.298365 0.800992 0.177525
D 0.798365 0.800992 0.677525
D 0.798365 0.300992 0.177525
D 0.514478 0.853298 0.655166
D 0.514478 0.353298 0.155166
D 0.014478 0.353298 0.655166
D 0.014478 0.853298 0.155166
D 0.549737 0.932575 0.687157
D 0.549737 0.432574 0.187157
D 0.049737 0.432574 0.687157
D 0.049737 0.932575 0.187157
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@DYNINFO
element C
fraction 1/16
type vdos
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@DYNINFO
element H
fraction 1/8
type vdos
vdos_egrid 4.136e-5 0.45496
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@DYNINFO
element X1
fraction 1/64
type vdos
vdos_egrid 4.136e-5 0.45496
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@DYNINFO
element D
fraction 17/32
type vdos
vdos_egrid 4.136e-5 0.45496
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@DYNINFO
element O
fraction 17/64
type vdos
vdos_egrid 4.136e-5 0.45496
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