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141_4_4218118 Dupes Run TOTOPOL

Structure Data

Name

141_4_4218118

Type Code

SGT

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.838

UC volume (Å³)

3587.916

avg. TD₁₀

963

Lattice Parameters

10.284

33.928

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 38 62 92 113 159 210 244 306 367 421 500 572
VS T1	4.6.5.5.5.5
CS T2	1 4 11 21 37 63 86 121 152 196 258 304 360 421 488 584
VS T2	4.6.5.5.5.5
CS T3	1 4 12 24 42 61 87 128 168 205 250 300 375 446 495 563
VS T3	5.6.5.6.5.6
CS T4	1 4 11 22 37 62 89 120 155 202 257 316 363 408 497 597
VS T4	4.6.5.5.5.5

Topological Spheres data

D_i	D_f	D_sf
7.37	1.94	1.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_4_4218118_bgbmin.cif
# energy = 0.020334
#FD = 17.84 T-atoms/1000 Angstroms^3

_cell_length_a           10.2836
_cell_length_b           10.2836
_cell_length_c           33.9275
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28159 0.25000 0.12500
O O_12_1 0.18733 0.37352 0.11836
O O_14_1 0.37152 0.22568 0.08649
Si Si2 0.15313 0.50000 0.09225
O O_22_1 0.00000 0.50000 0.08108
O O_23_1 0.23796 0.50000 0.05263
Si Si3 0.28568 0.50000 0.00762
O O_33_1 0.37133 0.37133 0.00000
O O_34_1 0.16173 0.50000 -0.02220
Si Si4 0.50000 0.15205 0.07007
O O_44_1 0.50000 0.00000 0.08363

_iza_sc_Energy_eV_TO2 = 0.020334

_iza_sc_FrameworkDensity = 17.837625

_iza_sc_avgTD10 = 962.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 38 62 92 113 159 210 244 306 367 421 500 572 
1 4 12 24 42 61 87 128 168 205 250 300 375 446 495 563 
1 4 11 22 37 62 89 120 155 202 257 316 363 408 497 597 
1 4 11 21 37 63 86 121 152 196 258 304 360 421 488 584

loop_
_iza_sc_VertexSymbols
4.6.5.5.5.5
5.6.5.6.5.6
4.6.5.5.5.5
4.6.5.5.5.5

#MMJT_TO_anneal_parms 22 10.283609968 33.927490794 0.281590011 0.153133488 0.092254381 0.285684457 0.007619151 0.152053946 0.070068758 0.187334857 0.373518417 0.118356659 0.371515882 0.225677477 0.086487022 0.081078448 0.237962044 0.052632766 0.371329311 0.161725576 -0.022197434 0.083630227 0.020334249
# Graph Descriptor
# 141
# 4
# 5 12 12 14 
# 7
# 0 0 1
# 0 0 3
# 1 2 1
# 1 0 2
# 2 10 2
# 2 10 3
# 3 3 3