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191_6_106095s Dupes Run TOTOPOL

Structure Data

Name

191_6_106095s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

6.554

UC volume (Å³)

16477.594

avg. TD₁₀

401

Lattice Parameters

54.420

6.425

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 21 28 38 50 62 77 94 108 125 144 157 170
VS T1	4.4.4.7.4.7
CS T2	1 4 9 16 23 33 45 56 74 85 92 109 122 132 150 169
VS T2	4.7.4.7.4.7
CS T3	1 4 9 19 29 41 57 72 83 94 105 113 120 132 146 168
VS T3	4.6.4.7.4.7
CS T4	1 4 8 13 18 22 27 35 47 62 82 106 129 150 168 182
VS T4	4.4.4.7.4.8
CS T5	1 4 8 13 19 24 31 40 50 67 88 107 127 149 165 175
VS T5	4.4.4.7.4.8
CS T6	1 4 10 19 32 46 60 72 84 94 102 109 117 129 147 171
VS T6	4.6.4.6.6.7

Topological Spheres data

D_i	D_f	D_sf
47.30	47.15	3.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_106095s_bgbmin.cif
# energy = 0.336522
#FD = 6.55 T-atoms/1000 Angstroms^3

_cell_length_a           54.4200
_cell_length_b           54.4200
_cell_length_c           6.4246
_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 0.48637 0.02950 0.23832
O O_11_1 0.48775 0.02778 0.00000
O O_11_2 0.51548 0.03096 0.30925
O O_11_3 0.45797 0.00000 0.30428
O O_12_1 0.48605 0.05910 0.27342
Si Si2 0.51641 0.08912 0.26969
O O_22_1 0.52398 0.09590 0.50000
O O_22_2 0.54310 0.08620 0.19000
O O_23_1 0.51606 0.11792 0.19569
Si Si3 0.54523 0.14750 0.26033
O O_33_1 0.54555 0.15047 0.50000
O O_33_2 0.57278 0.14556 0.19934
O O_34_1 0.54832 0.17729 0.18863
Si Si4 0.56824 0.19612 0.00000
O O_44_1 0.59841 0.19681 0.00000
O O_45_1 0.57363 0.22807 0.00000
Si Si5 0.60015 0.26042 0.00000
O O_55_1 0.62943 0.25885 0.00000
O O_56_1 0.59748 0.27156 0.24959
Si Si6 0.61169 0.27984 0.50000
O O_66_1 0.63490 0.26979 0.50000
O O_66_2 0.62872 0.31436 0.50000

_iza_sc_Energy_eV_TO2 = 0.336522

_iza_sc_FrameworkDensity = 6.554350

_iza_sc_avgTD10 = 399.778

loop_
_iza_sc_CoordinationSequence
1 4 8 13 18 22 27 35 47 62 82 106 129 150 168 182 
1 4 8 13 19 24 31 40 50 67 88 107 127 149 165 175 
1 4 8 14 21 28 38 50 62 77 94 108 125 144 157 170 
1 4 9 16 23 33 45 56 74 85 92 109 122 132 150 169 
1 4 9 19 29 41 57 72 83 94 105 113 120 132 146 168 
1 4 10 19 32 46 60 72 84 94 102 109 117 129 147 171

loop_
_iza_sc_VertexSymbols
4.4.4.7.4.8
4.4.4.7.4.8
4.4.4.7.4.7
4.7.4.7.4.7
4.6.4.7.4.7
4.6.4.6.6.7

#MMJT_TO_anneal_parms 49 54.420011257 6.424601836 0.486368454 0.029501150 0.238321094 0.516405843 0.089122471 0.269686900 0.545226991 0.147501745 0.260327415 0.568238803 0.196122957 0.600147482 0.260417072 0.611688560 0.279840086 0.487745387 0.027780744 0.030958178 0.309246909 0.457971921 0.304277911 0.486052501 0.059100508 0.273420571 0.523975753 0.095900265 0.086200161 0.189996813 0.516056582 0.117915744 0.195690059 0.545550673 0.150474992 0.145561761 0.199342235 0.548316541 0.177290437 0.188628886 0.196813449 0.573630596 0.228067333 0.258850563 0.597476509 0.271556615 0.249591056 0.269794437 0.314361836 0.336521513
# 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 2
# 2 34 2
# 2 46 2
# 2 0 3
# 3 21 3
# 3 0 4
# 4 21 4
# 4 0 5
# 5 22 5
# 5 24 5