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63_4_19076306 Dupes Run TOTOPOL

Structure Data

Name

63_4_19076306

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

28.849

UC volume (Å³)

2218.438

avg. TD₁₀

928

Lattice Parameters

8.195

10.661

25.394

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 60 88 120 152 190 239 291 347 406 468 529
VS T1	4.6_{2}.5.6.5.6
CS T2	1 4 9 20 39 61 84 114 155 198 239 286 343 401 461 539
VS T2	4.5.4.8.4.8
CS T3	1 4 11 22 38 61 88 119 154 194 237 288 346 404 468 535
VS T3	4.6_{2}.5.6.6.8

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 1.014

data_63_4_19076306_bgbmin.cif
# energy = 0.858330
#FD = 28.85 T-atoms/1000 Angstroms^3

_cell_length_a           8.1946
_cell_length_b           10.6606
_cell_length_c           25.3944
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17993 0.13902 0.00377
O O_11_1 0.35651 0.50000 0.00000
O O_11_2 0.00000 0.20352 -0.00831
O O_12_1 0.25474 0.16017 0.06430
O O_13_1 0.30545 0.09871 -0.04223
Si Si2 0.31148 0.23805 0.11905
O O_22_1 0.50000 0.28949 0.11167
O O_23_1 0.17976 0.35738 0.11876
O O_24_1 0.18656 0.65239 0.17590
Si Si3 0.31313 0.00000 0.09241
O O_33_1 0.50000 0.04360 0.10240
O O_34_1 0.30521 0.48620 0.14283
Si Si4 0.18973 0.49999 0.19375
O O_44_1 0.28248 0.48240 0.25000
O O_44_2 0.00000 0.44583 0.19582

_iza_sc_Energy_eV_TO2 = 0.858330

_iza_sc_FrameworkDensity = 28.848920

_iza_sc_avgTD10 = 926.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 60 88 120 152 190 239 291 347 406 468 529 
1 4 11 22 38 61 88 119 154 194 237 288 346 404 468 535 
1 4 11 22 38 61 88 119 154 194 237 288 346 404 468 535 
1 4 9 20 39 61 84 114 155 198 239 286 343 401 461 539

loop_
_iza_sc_VertexSymbols
4.6_{2}.5.6.5.6
4.6_{2}.5.6.6.8
4.6_{2}.5.6.6.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 41 8.194636887 10.660622604 25.394410034 0.179925562 0.139024554 0.003772412 0.311483679 0.238049479 0.119052730 0.313133627 0.000000214 0.092413034 0.189730910 0.499990450 0.193751859 0.356512752 0.203524093 -0.008310814 0.254743820 0.160170035 0.064303594 0.305452733 0.098712482 -0.042230643 0.289488612 0.111673598 0.179761297 0.357375207 0.118755137 0.186556193 0.652385118 0.175898113 0.043602001 0.102400841 0.305208508 0.486203906 0.142834100 0.282483166 0.482395627 0.445827957 0.195823950 0.858329575
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 24 1
# 1 25 2
# 1 26 3
# 2 24 2
# 2 26 3
# 3 18 3
# 3 23 3