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177_2_7410040 Dupes Run TOTOPOL

Structure Data

Name

177_2_7410040

Type Code

n/a

Spacegroup

177

P 6 2 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.704

UC volume (Å³)

962.334

avg. TD₁₀

908

Lattice Parameters

12.461

7.156

90.000

120.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
4.95	3.69	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_177_2_7410040_bgbmin.cif
# energy = 0.014654
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           12.4611
_cell_length_b           12.4611
_cell_length_c           7.1562
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28538 0.14268 0.22531
O O_11_1 0.21183 -0.00001 0.29443
O O_11_2 0.29495 0.14748 0.00000
O O_12_1 0.42307 0.21152 0.31343
Si Si2 0.50804 0.25402 0.50000
O O_22_1 0.59624 0.40376 0.50000

_iza_sc_Energy_eV_TO2 = 0.014654

_iza_sc_FrameworkDensity = 18.704394

_iza_sc_avgTD10 = 907.000

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

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

#MMJT_TO_anneal_parms 14 12.461130532 7.156214433 0.285378934 0.142681488 0.225313845 0.254018610 0.211834747 -0.000008562 0.294432329 0.147475515 0.423067128 0.211524668 0.313434067 0.403764250 0.014653678
# Graph Descriptor
# 177
# 2
# 0 14 
# 4
# 0 8 0
# 0 28 0
# 0 0 1
# 1 2 1