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164_3_303372 Dupes Run TOTOPOL

Structure Data

Name

164_3_303372

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.640

UC volume (Å³)

965.688

avg. TD₁₀

908

Lattice Parameters

12.450

7.194

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T2	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.92	3.72	2.30

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_303372_bgbmin.cif
# energy = 0.016711
#FD = 18.64 T-atoms/1000 Angstroms^3

_cell_length_a           12.4497
_cell_length_b           12.4497
_cell_length_c           7.1943
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50791 0.25396 1.00000
O O_11_1 0.59617 0.19234 0.99943
O O_12_1 0.42232 0.21116 0.81485
O O_13_1 0.42338 0.21169 0.18625
Si Si2 0.28543 0.14272 0.72312
O O_23_1 0.29680 0.14840 0.49993
O O_23_2 0.21159 -0.00009 0.79195
Si Si3 0.28587 0.14294 0.27670

_iza_sc_Energy_eV_TO2 = 0.016711

_iza_sc_FrameworkDensity = 18.639515

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 19 12.449720229 7.194292442 0.253955016 0.999997220 0.142716980 0.723124025 0.142937495 0.276698932 0.192335687 0.999430323 0.211161739 0.814853111 0.211687922 0.186252423 0.148400668 0.499927649 0.211587718 -0.000094964 0.791947988 0.016711473
# Graph Descriptor
# 164
# 3
# 13 13 13 
# 5
# 0 6 0
# 0 0 1
# 0 1 2
# 1 0 2
# 1 16 2