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62_3_7301866 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301866

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

26.872

UC volume (Å³)

744.262

avg. TD₁₀

799

Lattice Parameters

5.376

12.459

11.112

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T1	4.5.4.5.6.12_{2}
CS T2	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T2	5_{2}.6_{2}.6.6.6.6
CS T3	1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454
VS T3	4.5.4.5.12_{2}.0

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 1.011

data_62_3_7301866_bgbmin.cif
# energy = 0.382384
#FD = 26.87 T-atoms/1000 Angstroms^3

_cell_length_a           5.3760
_cell_length_b           12.4592
_cell_length_c           11.1116
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29564 0.13104 0.44451
O O_11_1 0.26766 0.25000 0.49657
O O_12_1 0.27894 0.03372 0.54081
O O_12_2 0.56821 0.13776 0.38428
O O_12_3 0.55295 0.10659 0.13689
Si Si2 0.31127 0.09135 0.04747
O O_23_1 0.38025 0.14742 -0.08757
Si Si3 0.00000 0.25000 0.66324
O O_33_1 -0.20707 0.25000 0.77625

_iza_sc_Energy_eV_TO2 = 0.382384

_iza_sc_FrameworkDensity = 26.872046

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12_{2}
4.5.4.5.12_{2}.0
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 5.376010634 12.459243369 11.111622235 0.295643161 0.131044247 0.444510809 0.311269415 0.091353965 0.047466733 0.000000249 0.663237714 0.267660871 0.496565301 0.278938584 0.033720038 0.540811417 0.568209323 0.137757297 0.384277574 0.552953181 0.106591732 0.136891055 0.380254178 0.147424197 -0.087569193 -0.207067157 0.776249331 0.382383853
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 15 1
# 0 17 1
# 1 5 2
# 2 6 2