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139_4_169345 Dupes Run TOTOPOL

Structure Data

Name

139_4_169345

Type Code

AST

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

16.365

UC volume (Å³)

4888.434

avg. TD₁₀

743

Lattice Parameters

13.501

26.820

90.000

Topological Data

CS and VS

CS T1	1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414
VS T1	6.6.6.6.6.6
CS T2	1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427
VS T2	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
7.46	1.80	1.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_4_169345_bgbmin.cif
# energy = 0.023131
#FD = 16.37 T-atoms/1000 Angstroms^3

_cell_length_a           13.5006
_cell_length_b           13.5006
_cell_length_c           26.8203
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11778 0.39028 0.19211
O O_11_1 0.13744 0.36256 0.25000
O O_11_2 0.16174 0.50000 0.18037
O O_11_3 0.00000 0.38959 0.18113
O O_12_1 0.16998 0.30868 0.15734
Si Si2 0.24848 0.24848 0.12341
O O_23_1 0.18979 0.18979 0.08031
O O_24_1 0.32463 0.32463 0.09792
Si Si3 0.11027 0.11027 0.06015
O O_33_1 0.00000 0.13895 0.07957
O O_33_2 0.11146 0.11146 0.00000
Si Si4 0.38336 0.38336 0.05487
O O_44_1 0.36165 0.50000 0.06123
O O_44_2 0.34718 0.34718 0.00000

_iza_sc_Energy_eV_TO2 = 0.023131

_iza_sc_FrameworkDensity = 16.365288

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 29 13.500552509 26.820277244 0.117776969 0.390284258 0.192112022 0.248480432 0.123405629 0.110265816 0.060154824 0.383364795 0.054874918 0.362557231 0.161742204 0.180365630 0.389594507 0.181126821 0.169977534 0.308677280 0.157335392 0.189792087 0.080308263 0.324631260 0.097919790 0.138946525 0.079570420 0.111462362 0.361653043 0.061234571 0.347181221 0.023130663
# Graph Descriptor
# 139
# 4
# 0 16 16 16 
# 10
# 0 22 0
# 0 39 0
# 0 40 0
# 0 0 1
# 1 0 2
# 1 0 3
# 2 4 2
# 2 16 2
# 3 5 3
# 3 16 3