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191_6_222357 Dupes Run TOTOPOL

Structure Data

Name

191_6_222357

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

5.236

UC volume (Å³)

20626.379

avg. TD₁₀

349

Lattice Parameters

54.885

7.907

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 22 29 36 43 54 66 76 87 98 106 118 137
VS T1	4.8.4.8.4.10
CS T2	1 4 7 10 18 28 34 44 58 64 70 85 98 108 120 127
VS T2	3.4.4.10.4.10
CS T3	1 4 7 12 19 26 34 45 53 61 76 86 94 108 118 127
VS T3	3.4.4.8.4.10
CS T4	1 4 8 14 23 30 37 47 55 63 73 83 98 114 125 142
VS T4	4.4.4.8.4.10
CS T5	1 4 8 12 18 29 41 50 57 64 73 84 98 117 138 155
VS T5	4.4.4.6.4.10
CS T6	1 4 9 14 20 27 35 42 51 65 78 89 96 102 118 135
VS T6	4.8.4.8.4.10

Topological Spheres data

D_i	D_f	D_sf
48.25	47.63	4.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_222357_bgbmin.cif
# energy = 0.028746
#FD = 5.24 T-atoms/1000 Angstroms^3

_cell_length_a           54.8847
_cell_length_b           54.8847
_cell_length_c           7.9066
_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 0.61258 0.27927 0.29807
O O_11_1 0.61664 0.28342 0.50000
O O_11_2 0.64077 0.28153 0.21585
O O_11_3 0.60724 0.30362 0.22018
O O_12_1 0.58578 0.24840 0.26030
Si Si2 0.57903 0.21690 0.31043
O O_22_1 0.56542 0.20894 0.50000
O O_22_2 0.60803 0.21605 0.30900
O O_24_1 0.55768 0.19475 0.16943
Si Si3 0.51229 0.08295 0.32595
O O_33_1 0.51109 0.09801 0.50000
O O_33_2 0.54260 0.08520 0.31310
O O_35_1 0.50840 0.09863 0.16487
O O_36_1 0.48793 0.04950 0.33491
Si Si4 0.56025 0.17937 0.00000
O O_44_1 0.59028 0.18055 0.00000
O O_45_1 0.53527 0.14685 0.00000
Si Si5 0.52743 0.11423 0.00000
O O_55_1 0.55615 0.11230 0.00000
Si Si6 0.48623 0.03098 0.50000
O O_66_1 0.45794 0.00000 0.50000
O O_66_2 0.51384 0.02769 0.50000

_iza_sc_Energy_eV_TO2 = 0.028746

_iza_sc_FrameworkDensity = 5.236026

_iza_sc_TD10 = 347.889

loop_
_iza_sc_CoordinationSequence
1 4 8 12 18 29 41 50 57 64 73 84 98 117 138 155 
1 4 8 14 23 30 37 47 55 63 73 83 98 114 125 142 
1 4 7 12 19 26 34 45 53 61 76 86 94 108 118 127 
1 4 9 16 22 29 36 43 54 66 76 87 98 106 118 137 
1 4 9 14 20 27 35 42 51 65 78 89 96 102 118 135 
1 4 7 10 18 28 34 44 58 64 70 85 98 108 120 127

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10
4.4.4.8.4.10
3.4.4.8.4.10
4.8.4.8.4.10
4.8.4.8.4.10
3.4.4.10.4.10

#MMJT_TO_anneal_parms 49 54.884727051 7.906572775 0.612575657 0.279272615 0.298068536 0.579032539 0.216897183 0.310425026 0.512292483 0.082951397 0.325953088 0.560249834 0.179365937 0.527429129 0.114231047 0.486230005 0.030979652 0.616635440 0.283420831 0.281533559 0.215845277 0.303621587 0.220184088 0.585782582 0.248398736 0.260299125 0.565422866 0.208942772 0.216051004 0.308995651 0.557680894 0.194749390 0.169433789 0.511091324 0.098006155 0.085200663 0.313100958 0.508399503 0.098634694 0.164871993 0.487934637 0.049496374 0.334905905 0.180554152 0.535270436 0.146854818 0.112303806 0.457936805 0.027687852 0.028745872
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 34 0
# 0 46 0
# 0 47 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 12 5
# 5 22 5