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191_6_52690s Dupes Run TOTOPOL

Structure Data

Name

191_6_52690s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

6.848

UC volume (Å³)

15771.102

avg. TD₁₀

456

Lattice Parameters

54.990

6.022

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 36 44 56 74 90 100 109 120 132 144 159
VS T1	4.6.4.6.4.7
CS T2	1 4 9 17 24 33 46 58 69 85 103 114 122 132 146 164
VS T2	4.6.4.7.4.7
CS T3	1 4 9 17 28 41 53 63 72 83 98 115 131 150 177 206
VS T3	4.6.4.6.4.8
CS T4	1 4 9 16 23 32 45 59 71 81 97 115 126 136 152 171
VS T4	4.5.4.7.4.7
CS T5	1 4 9 16 24 34 45 58 72 83 93 109 130 148 161 173
VS T5	4.4.4.5.6.7
CS T6	1 4 10 19 30 41 51 60 71 84 95 107 129 154 169 184
VS T6	4.4.5.8_{3}.6.0

Topological Spheres data

D_i	D_f	D_sf
48.29	48.20	2.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_52690s_bgbmin.cif
# energy = 0.307681
#FD = 6.85 T-atoms/1000 Angstroms^3

_cell_length_a           54.9901
_cell_length_b           54.9901
_cell_length_c           6.0223
_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 0.55694 0.22733 0.24994
O O_11_1 0.54849 0.23597 0.00000
O O_11_2 0.54363 0.22984 0.50000
O O_12_1 0.59069 0.24622 0.28467
O O_13_1 0.54957 0.19520 0.21469
Si Si2 0.61242 0.27918 0.24894
O O_22_1 0.61384 0.28109 0.00000
O O_22_2 0.64504 0.29008 0.29958
O O_22_3 0.60089 0.30045 0.29907
Si Si3 0.55741 0.17100 0.25192
O O_33_1 0.55831 0.17002 0.50000
O O_33_2 0.58944 0.17888 0.20046
O O_34_1 0.53266 0.13896 0.20451
Si Si4 0.53097 0.11950 0.00000
O O_44_1 0.55819 0.11638 0.00000
O O_45_1 0.50342 0.08842 0.00000
Si Si5 0.49822 0.05623 0.00000
O O_55_1 0.52882 0.05764 0.00000
O O_56_1 0.48288 0.04311 0.24887
Si Si6 0.48963 0.03401 0.50000
O O_66_1 0.47426 0.00000 0.50000
O O_66_2 0.52296 0.04592 0.50000

_iza_sc_Energy_eV_TO2 = 0.307681

_iza_sc_FrameworkDensity = 6.847922

_iza_sc_avgTD10 = 454.556

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 41 51 60 71 84 95 107 129 154 169 184 
1 4 9 17 28 41 53 63 72 83 98 115 131 150 177 206 
1 4 9 16 24 34 45 58 72 83 93 109 130 148 161 173 
1 4 9 16 23 32 45 59 71 81 97 115 126 136 152 171 
1 4 9 17 24 33 46 58 69 85 103 114 122 132 146 164 
1 4 9 16 26 36 44 56 74 90 100 109 120 132 144 159

loop_
_iza_sc_VertexSymbols
4.4.5.8_{3}.6.0
4.6.4.6.4.8
4.4.4.5.6.7
4.5.4.7.4.7
4.6.4.7.4.7
4.6.4.6.4.7

#MMJT_TO_anneal_parms 49 54.990072554 6.022346107 0.556938763 0.227332534 0.249944509 0.612416514 0.279176518 0.248943366 0.557405191 0.170996994 0.251919397 0.530970684 0.119499161 0.498216219 0.056226683 0.489631164 0.034010277 0.548490153 0.235968161 0.543630778 0.229841626 0.590687515 0.246217809 0.284672230 0.549572930 0.195196427 0.214691827 0.613836538 0.281089988 0.290080583 0.299576743 0.300446357 0.299073139 0.558305747 0.170015446 0.178876646 0.200459300 0.532659939 0.138956774 0.204508138 0.116377345 0.503415165 0.088419737 0.057644596 0.482881304 0.043112136 0.248869388 0.474263770 0.045918122 0.307681208
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 46 1
# 1 47 1
# 2 34 2
# 2 46 2
# 2 0 3
# 3 21 3
# 3 0 4
# 4 21 4
# 4 0 5
# 5 12 5
# 5 22 5