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191_6_521925s Dupes Run TOTOPOL

Structure Data

Name

191_6_521925s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

5.310

UC volume (Å³)

20340.578

avg. TD₁₀

354

Lattice Parameters

55.168

7.717

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 28 37 48 57 62 69 82 98 110 118 130
VS T1	4.6.4.8.4.8
CS T2	1 4 8 13 20 29 37 42 51 65 76 84 94 109 125 135
VS T2	4.4.4.6.4.8
CS T3	1 4 9 16 25 35 43 49 57 68 78 84 90 102 120 140
VS T3	4.4.4.6.6.8
CS T4	1 4 8 13 20 27 33 40 49 62 77 87 95 109 125 135
VS T4	4.4.4.6.4.8
CS T5	1 4 9 15 19 23 31 41 52 62 72 88 104 112 118 130
VS T5	4.6.4.8.4.8
CS T6	1 4 9 17 24 29 40 53 60 63 70 85 98 106 116 132
VS T6	4.6.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
48.57	48.23	3.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_521925s_bgbmin.cif
# energy = 0.010277
#FD = 5.31 T-atoms/1000 Angstroms^3

_cell_length_a           55.1679
_cell_length_b           55.1679
_cell_length_c           7.7172
_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 0.61032 0.27604 0.30311
O O_11_1 0.60369 0.26423 0.50000
O O_11_2 0.64183 0.28366 0.25068
O O_11_3 0.60755 0.30377 0.28905
O O_14_1 0.58800 0.25239 0.17203
Si Si2 0.53743 0.13332 0.30735
O O_22_1 0.53066 0.14018 0.50000
O O_22_2 0.56715 0.13431 0.30994
O O_23_1 0.51306 0.10227 0.24902
O O_25_1 0.53906 0.15644 0.17114
Si Si3 0.50637 0.07120 0.30695
O O_33_1 0.49290 0.06438 0.50000
O O_33_2 0.53508 0.07015 0.30839
O O_36_1 0.48468 0.04805 0.17115
Si Si4 0.58883 0.23595 0.00000
O O_44_1 0.61716 0.23432 0.00000
O O_45_1 0.56236 0.20437 0.00000
Si Si5 0.55690 0.17259 0.00000
O O_55_1 0.58660 0.17320 0.00000
Si Si6 0.48669 0.03207 0.00000
O O_66_1 0.46103 0.00000 0.00000
O O_66_2 0.51616 0.03232 0.00000

_iza_sc_Energy_eV_TO2 = 0.010277

_iza_sc_FrameworkDensity = 5.309597

_iza_sc_avgTD10 = 353.333

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 35 43 49 57 68 78 84 90 102 120 140 
1 4 8 13 20 29 37 42 51 65 76 84 94 109 125 135 
1 4 8 13 20 27 33 40 49 62 77 87 95 109 125 135 
1 4 9 17 24 29 40 53 60 63 70 85 98 106 116 132 
1 4 9 15 21 28 37 48 57 62 69 82 98 110 118 130 
1 4 9 15 19 23 31 41 52 62 72 88 104 112 118 130

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.4.4.6.4.8
4.4.4.6.4.8
4.6.4.8.4.8
4.6.4.8.4.8
4.6.4.8.4.8

#MMJT_TO_anneal_parms 49 55.167864979 7.717189883 0.610319576 0.276039312 0.303108183 0.537430522 0.133322378 0.307346206 0.506365440 0.071195619 0.306946268 0.588831053 0.235950578 0.556897729 0.172590451 0.486692593 0.032067452 0.603691260 0.264234771 0.283660791 0.250681730 0.303773980 0.289045405 0.587996549 0.252387660 0.172031821 0.530655166 0.140181804 0.134305232 0.309939297 0.513058821 0.102266376 0.249015098 0.539057157 0.156438457 0.171141440 0.492903119 0.064384635 0.070154094 0.308388561 0.484681472 0.048045510 0.171148572 0.234322923 0.562359056 0.204366845 0.173196176 0.461034150 0.032323620 0.010276809
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 34 0
# 0 46 0
# 0 47 0
# 0 0 3
# 1 34 1
# 1 46 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 46 2
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5