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63_4_41185246 Dupes Run TOTOPOL

Structure Data

Name

63_4_41185246

Type Code

AFO

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.799

UC volume (Å³)

2020.253

avg. TD₁₀

908

Lattice Parameters

9.680

25.444

8.203

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 36 56 82 115 156 195 231 274 332 396 459 519
VS T1	4.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
CS T2	1 4 11 22 38 58 85 115 149 190 235 280 333 391 453 522
VS T2	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T3	1 4 12 23 37 55 82 118 155 189 232 282 334 390 456 523
VS T3	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
CS T4	1 4 11 22 41 65 88 111 145 186 231 281 336 395 455 518
VS T4	4.6_{2}.6.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.61	5.03	1.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_41185246_bgbmin.cif
# energy = 0.011382
#FD = 19.80 T-atoms/1000 Angstroms^3

_cell_length_a           9.6795
_cell_length_b           25.4440
_cell_length_c           8.2029
_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 0.22695 0.35966 0.06143
O O_11_1 0.27567 0.36135 0.25000
O O_12_1 0.36304 0.35837 -0.05359
O O_13_1 0.13639 0.30720 0.03027
O O_14_1 0.13732 0.41156 0.02137
Si Si2 0.00000 0.17785 0.07164
O O_22_1 0.00000 0.20522 0.25000
O O_23_1 0.50000 0.27690 0.06788
Si Si3 0.50000 0.21312 0.06501
O O_33_1 0.50000 0.19066 0.25000
Si Si4 0.50000 0.06122 0.05285
O O_44_1 0.50000 0.06627 0.25000
O O_44_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.011382

_iza_sc_FrameworkDensity = 19.799431

_iza_sc_avgTD10 = 907.400

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 58 85 115 149 190 235 280 333 391 453 522 
1 4 12 23 37 55 82 118 155 189 232 282 334 390 456 523 
1 4 11 21 36 56 82 115 156 195 231 274 332 396 459 519 
1 4 11 22 41 65 88 111 145 186 231 281 336 395 455 518

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 28 9.679502363 25.444025887 8.202918805 0.226950032 0.359663683 0.061430471 0.177846227 0.071638818 0.213123661 0.065014622 0.061220349 0.052848558 0.275667874 0.361348804 0.363035384 0.358373660 -0.053593757 0.136393559 0.307198526 0.030268569 0.137320139 0.411558421 0.021373024 0.205220927 0.276903004 0.067876429 0.190655251 0.066271440 0.011381839
# Graph Descriptor
# 63
# 4
# 0 11 12 12 
# 9
# 0 18 0
# 0 11 1
# 0 12 2
# 0 12 3
# 1 5 1
# 1 12 2
# 2 6 2
# 3 6 3
# 3 9 3