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191_5_310789 Dupes Run TOTOPOL

Structure Data

Name

191_5_310789

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

26.976

UC volume (Å³)

3558.751

avg. TD₁₀

1032

Lattice Parameters

25.620

6.260

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 53 84 124 173 227 278 327 385 463 562 674
VS T1	4.4.4.8.6.0
CS T2	1 4 9 18 30 53 82 123 168 224 280 341 409 495 588 692
VS T2	3.8.4.6.6.6
CS T3	1 4 10 24 44 70 100 133 177 226 288 360 442 542 640 736
VS T3	3.0.6.8_{2}.6.8_{2}
CS T4	1 4 9 16 26 47 78 117 168 222 273 324 382 458 554 663
VS T4	3.4.6.6.6.6
CS T5	1 4 10 23 43 69 102 140 184 237 300 374 459 554 652 746
VS T5	3.8_{2}.6.8_{3}.6.12

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_191_5_310789_bgbmin.cif
# energy = 0.999996
#FD = 26.98 T-atoms/1000 Angstroms^3

_cell_length_a           25.6204
_cell_length_b           25.6204
_cell_length_c           6.2603
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54721 0.20201 0.23930
O O_11_1 0.56961 0.23778 0.00000
O O_11_2 0.56247 0.23044 0.50000
O O_11_3 0.58079 0.16159 0.21264
O O_12_1 0.47358 0.17210 0.19970
Si Si2 0.41509 0.11547 0.27871
O O_22_1 0.41127 0.13927 0.50000
O O_23_1 0.34542 0.09326 0.19619
O O_24_1 0.43702 0.06777 0.28829
Si Si3 0.28122 0.07540 0.32256
O O_33_1 0.27406 0.13703 0.30693
O O_33_2 0.24084 0.00000 0.30745
O O_35_1 0.22093 0.05687 0.20277
Si Si4 0.47148 0.06466 0.50000
O O_44_1 0.45125 0.00000 0.50000
O O_44_2 0.54378 0.08757 0.50000
Si Si5 0.15355 0.00000 0.23435
O O_55_1 0.11778 0.00000 0.00000
O O_55_2 0.13072 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 26.975703

_iza_sc_avgTD10 = 1031.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 53 84 124 173 227 278 327 385 463 562 674 
1 4 9 18 30 53 82 123 168 224 280 341 409 495 588 692 
1 4 10 23 43 69 102 140 184 237 300 374 459 554 652 746 
1 4 9 16 26 47 78 117 168 222 273 324 382 458 554 663 
1 4 10 24 44 70 100 133 177 226 288 360 442 542 640 736

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.0
3.8.4.6.6.6
3.8_{2}.6.8_{3}.6.12
3.4.6.6.6.6
3.0.6.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 43 25.620398899 6.260313054 0.547207154 0.202008368 0.239298622 0.415091824 0.115465554 0.278708943 0.281223489 0.075402292 0.322564389 0.471476892 0.064659669 0.153548975 0.234347096 0.569605684 0.237783689 0.562467153 0.230441949 0.161587513 0.212639582 0.473576779 0.172101294 0.199696697 0.411267373 0.139273730 0.345419267 0.093264976 0.196194279 0.437017680 0.067771243 0.288289807 0.137029159 0.306934652 0.240840794 0.307451493 0.220927860 0.056867137 0.202770608 0.451251833 0.087565945 0.117777965 0.130719400 0.999995715
# Graph Descriptor
# 191
# 5
# 0 0 0 15 20 
# 14
# 0 33 0
# 0 34 0
# 0 46 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 47 2
# 2 49 2
# 2 0 4
# 3 12 3
# 3 22 3
# 4 11 4
# 4 12 4