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194_5_3269992 Dupes Run TOTOPOL

Structure Data

Name

194_5_3269992

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

15.152

UC volume (Å³)

7127.875

avg. TD₁₀

683

Lattice Parameters

17.422

27.117

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 43 58 78 104 138 178 219 256 291 328 378
VS T1	4.4.5_{2}.6.8.8
CS T2	1 4 10 18 27 40 61 89 119 146 170 199 240 297 360 416
VS T2	4.4.5.6.6.6
CS T3	1 4 10 19 30 44 60 82 111 143 177 213 252 294 343 395
VS T3	4.5.4.6.5.12_{2}
CS T4	1 4 10 18 28 43 62 86 113 143 177 209 249 298 348 405
VS T4	4.5.4.8.6.6
CS T5	1 4 9 17 28 43 64 90 118 144 170 202 243 295 355 413
VS T5	4.4.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
10.24	5.51	2.25

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3269992_bgbmin.cif
# energy = 0.044911
#FD = 15.15 T-atoms/1000 Angstroms^3

_cell_length_a           17.4219
_cell_length_b           17.4219
_cell_length_c           27.1168
_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 0.33734 0.50316 0.19829
O O_11_1 0.35874 0.47001 0.25000
O O_11_2 0.38945 0.61055 0.19751
O O_11_3 0.23213 0.46427 0.19413
O O_12_1 0.36869 0.47001 0.15170
Si Si2 0.39284 0.44181 0.10050
O O_22_1 0.50012 0.49988 0.09361
O O_23_1 0.35874 0.33554 0.10673
O O_24_1 0.46322 0.34526 -0.05462
Si Si3 0.33692 0.25056 0.07311
O O_33_1 0.33761 0.16881 0.10287
O O_34_1 0.41189 0.28639 0.03326
O O_35_1 0.24279 0.21584 0.04679
Si Si4 0.49678 0.33394 0.00000
O O_44_1 0.56969 0.43031 0.02181
O O_44_2 0.53976 0.26988 -0.00430
Si Si5 0.17683 0.17683 0.00000
O O_55_1 0.16406 0.08203 -0.01579

_iza_sc_Energy_eV_TO2 = 0.044911

_iza_sc_FrameworkDensity = 15.151810

_iza_sc_avgTD10 = 682.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 43 64 90 118 144 170 202 243 295 355 413 
1 4 10 18 28 43 62 86 113 143 177 209 249 298 348 405 
1 4 10 19 30 44 60 82 111 143 177 213 252 294 343 395 
1 4 10 18 27 40 61 89 119 146 170 199 240 297 360 416 
1 4 10 19 30 43 58 78 104 138 178 219 256 291 328 378

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.5.4.8.6.6
4.5.4.6.5.12_{2}
4.4.5.6.6.6
4.4.5_{2}.6.8.8

#MMJT_TO_anneal_parms 46 17.421896826 27.116756789 0.337344335 0.503155434 0.198289685 0.392838580 0.441805244 0.100501367 0.336916018 0.250557974 0.073110122 0.496784013 0.333941127 0.000000093 0.176834311 0.358738670 0.470007093 0.610549284 0.197512473 0.464268806 0.194130117 0.368693570 0.470013628 0.151695080 0.499881292 0.093610837 0.358739691 0.335539559 0.106732061 0.463224491 0.345256584 -0.054619941 0.168805009 0.102874139 0.411890311 0.286387717 0.033256282 0.242792571 0.215835636 0.046788019 0.430312905 0.021806350 0.269880873 -0.004296946 0.082029912 -0.015793927 0.044911307
# Graph Descriptor
# 194
# 5
# 0 0 0 0 4 
# 13
# 0 26 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 37 3
# 4 22 4