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194_6_95226552 Dupes Run TOTOPOL

Structure Data

Name

194_6_95226552

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

21.132

UC volume (Å³)

6814.380

avg. TD₁₀

827

Lattice Parameters

16.749

28.049

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 17 26 43 71 108 150 198 254 316 379 443 514
VS T1	4.4.4.6.4.8
CS T2	1 4 9 18 31 47 68 99 138 181 233 290 350 416 483 556
VS T2	4.5.4.8.4.12
CS T3	1 4 10 20 36 58 80 109 152 199 244 290 343 413 499 583
VS T3	4.5.4.6.5.12_{2}
CS T4	1 4 8 14 25 40 58 82 120 173 227 278 335 403 480 555
VS T4	4.4.4.8.4.12
CS T5	1 4 10 19 32 50 73 101 138 187 240 291 344 408 486 570
VS T5	4.4.5.6.6.8
CS T6	1 4 11 23 39 61 89 124 162 202 251 310 376 439 500 572
VS T6	4.6.5.6.8.12

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_95226552_bgbmin.cif
# energy = 0.894603
#FD = 21.13 T-atoms/1000 Angstroms^3

_cell_length_a           16.7491
_cell_length_b           16.7491
_cell_length_c           28.0487
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38796 0.42663 0.05140
O O_11_1 0.42181 0.42181 0.00000
O O_11_2 0.49225 0.50775 0.08041
O O_12_1 0.32279 0.46522 0.05140
O O_13_1 0.28964 0.31255 0.05603
Si Si2 0.32553 0.49687 0.00000
O O_22_1 0.42647 0.57353 -0.01236
O O_22_2 0.27839 0.55678 -0.00021
O O_24_1 0.29390 0.42665 -0.04945
Si Si3 0.19933 0.19709 0.05253
O O_33_1 0.09187 0.18374 0.05974
O O_33_2 0.20671 0.10336 0.03166
O O_34_1 0.23907 0.19350 0.09850
Si Si4 0.35421 0.25682 0.10033
O O_44_1 0.38905 0.19453 0.12327
O O_45_1 0.34482 0.31799 0.14637
Si Si5 0.30966 0.24634 0.19688
O O_55_1 0.28142 0.27305 0.25000
O O_55_2 0.26521 0.13261 0.18964
O O_56_1 0.40844 0.28254 0.20234
Si Si6 0.51073 0.33504 0.19574
O O_66_1 0.52509 0.33491 0.25000
O O_66_2 0.55890 0.44110 0.17634
O O_66_3 0.54840 0.27420 0.16971

_iza_sc_Energy_eV_TO2 = 0.894603

_iza_sc_FrameworkDensity = 21.131707

_iza_sc_avgTD10 = 825.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 58 80 109 152 199 244 290 343 413 499 583 
1 4 10 19 32 50 73 101 138 187 240 291 344 408 486 570 
1 4 11 23 39 61 89 124 162 202 251 310 376 439 500 572 
1 4 9 18 31 47 68 99 138 181 233 290 350 416 483 556 
1 4 8 14 25 40 58 82 120 173 227 278 335 403 480 555 
1 4 8 12 17 26 43 71 108 150 198 254 316 379 443 514

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.12_{2}
4.4.5.6.6.8
4.6.5.6.8.12
4.5.4.8.4.12
4.4.4.8.4.12
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 16.749124910 28.048718709 0.387955864 0.426630759 0.051396933 0.325525806 0.496867741 0.000002621 0.199333536 0.197085891 0.052533375 0.354205931 0.256820046 0.100330005 0.309662807 0.246336422 0.196875445 0.510727490 0.335044155 0.195738990 0.421809784 0.507751022 0.080411349 0.322787675 0.465224279 0.051402791 0.289642072 0.312552296 0.056031639 0.573534183 -0.012355123 0.556782643 -0.000210853 0.293896399 0.426648309 -0.049451828 0.183738961 0.059738441 0.103356962 0.031664518 0.239066554 0.193504835 0.098496217 0.194525920 0.123272918 0.344823050 0.317990983 0.146374896 0.281422734 0.273049654 0.132606955 0.189639155 0.408444167 0.282542915 0.202339258 0.525087811 0.334909533 0.441099660 0.176344923 0.274198508 0.169706216 0.894602949
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 3
# 2 35 2
# 2 37 2
# 2 0 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5