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191_6_106446 Dupes Run TOTOPOL

Structure Data

Name

191_6_106446

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

5.409

UC volume (Å³)

19967.016

avg. TD₁₀

362

Lattice Parameters

53.639

8.014

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 26 33 44 52 62 79 94 109 123 131 142
VS T1	4.5.4.8.4.8
CS T2	1 4 9 14 22 33 38 45 60 72 82 91 98 108 124 139
VS T2	4.8.4.8.4.10
CS T3	1 4 8 13 22 34 46 58 66 70 76 85 95 107 127 149
VS T3	3.6.4.10.4.10
CS T4	1 4 7 13 22 31 42 52 60 70 79 83 93 110 122 136
VS T4	3.4.4.8.4.10
CS T5	1 4 9 16 22 27 35 44 53 65 80 97 104 108 126 145
VS T5	4.5.4.8.4.8
CS T6	1 4 8 12 18 27 33 39 52 64 75 92 111 128 140 143
VS T6	4.4.4.5.4.8

Topological Spheres data

D_i	D_f	D_sf
47.01	46.68	4.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_106446_bgbmin.cif
# energy = 0.023102
#FD = 5.41 T-atoms/1000 Angstroms^3

_cell_length_a           53.6386
_cell_length_b           53.6386
_cell_length_c           8.0136
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48541 0.03094 0.18679
O O_11_1 0.47603 0.03448 0.00000
O O_11_2 0.51611 0.03222 0.17909
O O_11_3 0.46142 0.00000 0.26239
O O_12_1 0.48841 0.05710 0.30267
Si Si2 0.51493 0.09001 0.32004
O O_22_1 0.51272 0.10289 0.50000
O O_22_2 0.54501 0.09003 0.31101
O O_24_1 0.51370 0.10937 0.16660
Si Si3 0.58126 0.22042 0.33088
O O_33_1 0.56218 0.20770 0.50000
O O_33_2 0.60561 0.21123 0.32955
O O_35_1 0.56186 0.20739 0.16437
O O_36_1 0.59681 0.25553 0.33620
Si Si4 0.53233 0.12491 0.00000
O O_44_1 0.56151 0.12301 0.00000
O O_45_1 0.54058 0.15830 0.00000
Si Si5 0.56555 0.19179 0.00000
O O_55_1 0.59707 0.19415 0.00000
Si Si6 0.61024 0.27587 0.50000
O O_66_1 0.64503 0.29005 0.50000
O O_66_2 0.60160 0.30080 0.50000

_iza_sc_Energy_eV_TO2 = 0.023102

_iza_sc_FrameworkDensity = 5.408919

_iza_sc_TD10 = 360.556

loop_
_iza_sc_CoordinationSequence
1 4 8 12 18 27 33 39 52 64 75 92 111 128 140 143 
1 4 9 15 21 26 33 44 52 62 79 94 109 123 131 142 
1 4 7 13 22 31 42 52 60 70 79 83 93 110 122 136 
1 4 9 16 22 27 35 44 53 65 80 97 104 108 126 145 
1 4 9 14 22 33 38 45 60 72 82 91 98 108 124 139 
1 4 8 13 22 34 46 58 66 70 76 85 95 107 127 149

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.8
4.5.4.8.4.8
3.4.4.8.4.10
4.5.4.8.4.8
4.8.4.8.4.10
3.6.4.10.4.10

#MMJT_TO_anneal_parms 49 53.638550394 8.013616448 0.485413808 0.030936868 0.186793539 0.514926143 0.090010086 0.320037978 0.581264536 0.220415457 0.330883236 0.532331101 0.124907581 0.565550061 0.191787764 0.610235477 0.275870647 0.476028652 0.034476654 0.032218786 0.179092765 0.461419259 0.262388420 0.488407868 0.057102430 0.302670859 0.512717468 0.102885961 0.090028070 0.311006730 0.513696328 0.109369727 0.166601220 0.562182561 0.207698001 0.211228513 0.329549943 0.561861083 0.207389560 0.164370322 0.596807550 0.255528182 0.336198335 0.123013484 0.540581930 0.158299062 0.194148457 0.290052018 0.300801911 0.023101528
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 22 5
# 5 24 5