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131_5_12323505 Dupes Run TOTOPOL

Structure Data

Name

131_5_12323505

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

23.164

UC volume (Å³)

3108.217

avg. TD₁₀

789

Lattice Parameters

11.404

23.901

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 20 38 58 82 113 152 198 246 299 356 408 464
VS T1	4.4.4.4_{2}.12_{4}.12_{4}
CS T2	1 4 9 18 32 50 73 105 146 189 234 286 345 409 474 541
VS T2	4.4_{2}.8.8.8.12_{8}
CS T3	1 4 9 18 31 48 71 101 139 183 232 285 336 389 457 539
VS T3	4.4.4.8.4.8_{2}
CS T4	1 4 8 14 24 35 48 73 114 164 214 261 312 375 447 518
VS T4	4.4.4.8.4.8_{2}
CS T5	1 4 9 17 28 43 66 97 135 180 227 277 339 408 471 533
VS T5	4.4.4.8_{2}.8.16_{16}

Topological Spheres data

D_i	D_f	D_sf
5.48	1.20	0.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_5_12323505_bgbmin.cif
# energy = 0.264823
#FD = 23.16 T-atoms/1000 Angstroms^3

_cell_length_a           11.4037
_cell_length_b           11.4037
_cell_length_c           23.9012
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12962 0.12200 0.06625
O O_11_1 0.11621 0.11576 0.00000
O O_11_2 0.19770 0.00000 0.08656
O O_11_3 0.00000 0.12251 0.09315
O O_12_1 0.18884 0.25167 0.07878
Si Si2 0.26630 0.37074 0.06340
O O_22_1 0.32057 0.35773 0.00000
O O_22_2 0.19886 0.50000 0.06834
O O_23_1 0.36663 0.36753 0.11152
Si Si3 0.32966 0.36647 0.17847
O O_33_1 0.36508 0.50000 0.20277
O O_34_1 0.18631 0.34630 0.18542
O O_34_2 0.24898 0.38824 0.29065
Si Si4 0.13774 0.34947 0.25000
O O_44_1 0.00000 0.39469 0.25614
O O_45_1 0.11839 0.23181 0.28259
Si Si5 0.11250 0.11250 0.25000
O O_55_1 0.11628 0.00000 0.29025

_iza_sc_Energy_eV_TO2 = 0.264823

_iza_sc_FrameworkDensity = 23.164285

_iza_sc_avgTD10 = 787.889

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 35 48 73 114 164 214 261 312 375 447 518 
1 4 9 17 28 43 66 97 135 180 227 277 339 408 471 533 
1 4 9 18 32 50 73 105 146 189 234 286 345 409 474 541 
1 4 9 18 31 48 71 101 139 183 232 285 336 389 457 539 
1 4 7 10 20 38 58 82 113 152 198 246 299 356 408 464

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8_{2}
4.4.4.8_{2}.8.16_{16}
4.4_{2}.8.8.8.12_{8}
4.4.4.8.4.8_{2}
4.4.4.4_{2}.12_{4}.12_{4}

#MMJT_TO_anneal_parms 46 11.403728115 23.901210213 0.129617569 0.121999406 0.066253865 0.266302366 0.370740497 0.063396272 0.329655269 0.366466452 0.178465954 0.137739183 0.349471495 0.249999997 0.112495868 0.116213488 0.115764908 0.197698719 0.086556463 0.122512315 0.093147311 0.188836528 0.251672723 0.078779661 0.320571066 0.357731857 0.198861158 0.068339316 0.366632998 0.367526351 0.111519619 0.365084767 0.202773614 0.186309952 0.346299532 0.185423055 0.248980075 0.388241600 0.290648677 0.394689364 0.256136898 0.118389871 0.231808854 0.282586664 0.116279755 0.290248259 0.264823190
# Graph Descriptor
# 131
# 5
# 0 0 0 0 9 
# 13
# 0 18 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 18 1
# 1 24 1
# 1 0 2
# 2 24 2
# 2 0 3
# 2 9 3
# 3 25 3
# 3 0 4
# 4 19 4