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119_4_707753 Dupes Run TOTOPOL

Structure Data

Name

119_4_707753

Type Code

SAO

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

14.063

UC volume (Å³)

3982.213

avg. TD₁₀

633

Lattice Parameters

13.541

21.719

90.000

Topological Data

CS and VS

CS T1	1 4 10 16 25 42 61 82 108 132 156 198 244 280 320 366
VS T1	4.4.6.6.6_{2}.12_{5}
CS T2	1 4 9 17 27 40 61 85 106 132 167 202 237 279 322 366
VS T2	4.4.4.12_{5}.6.6_{3}
CS T3	1 4 9 16 25 39 61 84 102 124 158 200 244 284 318 360
VS T3	4.4.4.6_{2}.6_{3}.12_{4}
CS T4	1 4 9 16 25 39 58 79 104 130 158 195 235 275 321 372
VS T4	4.6.4.6.4.12_{6}

Topological Spheres data

D_i	D_f	D_sf
8.80	6.82	6.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_707753_bgbmin.cif
# energy = 0.003285
#FD = 14.06 T-atoms/1000 Angstroms^3

_cell_length_a           13.5408
_cell_length_b           13.5408
_cell_length_c           21.7188
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11423 0.11230 0.18571
O O_11_1 0.14971 0.00000 0.20094
O O_11_2 0.00000 0.12585 0.20677
O O_12_1 0.12320 0.13233 0.11202
O O_14_1 0.18289 0.19203 0.22259
Si Si2 0.20500 0.11363 0.05849
O O_22_1 0.20035 0.00000 0.03605
O O_22_2 0.18450 0.18450 0.00000
O O_23_1 0.31334 0.13767 0.08498
Si Si3 0.38808 0.11075 0.14006
O O_33_1 0.36582 0.00000 0.16456
O O_33_2 0.50000 0.11696 0.11453
O O_34_1 0.37365 0.18853 0.19576
Si Si4 0.29353 0.20647 0.25000

_iza_sc_Energy_eV_TO2 = 0.003285

_iza_sc_FrameworkDensity = 14.062525

_iza_sc_avgTD10 = 632.429

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 40 61 85 106 132 167 202 237 279 322 366 
1 4 9 16 25 39 58 79 104 130 158 195 235 275 321 372 
1 4 9 16 25 39 61 84 102 124 158 200 244 284 318 360 
1 4 10 16 25 42 61 82 108 132 156 198 244 280 320 366

loop_
_iza_sc_VertexSymbols
4.4.4.12_{5}.6.6_{3}
4.6.4.6.4.12_{6}
4.4.4.6_{2}.6_{3}.12_{4}
4.4.6.6.6_{2}.12_{5}

#MMJT_TO_anneal_parms 35 13.540813472 21.718768849 0.114233807 0.112301431 0.185713902 0.204997017 0.113627279 0.058494216 0.388079874 0.110752684 0.140059965 0.206468439 0.149707312 0.200942127 0.125849822 0.206771908 0.123203874 0.132328203 0.112020966 0.182890988 0.192026858 0.222589138 0.200353538 0.036051888 0.184496525 0.313337869 0.137671926 0.084979094 0.365815376 0.164555442 0.116963100 0.114531906 0.373649655 0.188531895 0.195759744 0.003285021
# Graph Descriptor
# 119
# 4
# 0 0 0 14 
# 10
# 0 13 0
# 0 15 0
# 0 0 1
# 0 0 3
# 1 13 1
# 1 17 1
# 1 0 2
# 2 13 2
# 2 16 2
# 2 0 3