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192_2_238385 Dupes Run TOTOPOL

Structure Data

Name

192_2_238385

Type Code

n/a

Spacegroup

192

P 6/m c c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.702

UC volume (Å³)

1924.935

avg. TD₁₀

908

Lattice Parameters

12.460

14.318

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
4.95	3.69	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_192_2_238385_bgbmin.cif
# energy = 0.014657
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           12.4597
_cell_length_b           12.4597
_cell_length_c           14.3176
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m c c'
_symmetry_Int_Tables_number 192

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28539 0.14270 0.13740
O O_11_1 0.21182 0.00002 0.10285
O O_11_2 0.29507 0.14753 0.25000
O O_12_1 0.42302 0.21146 0.09325
Si Si2 0.50799 0.25391 0.00000
O O_22_1 0.59613 0.40368 0.00000

_iza_sc_Energy_eV_TO2 = 0.014657

_iza_sc_FrameworkDensity = 18.702024

_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 16 12.459678583 14.317578969 0.285386403 0.142699554 0.137397024 0.507989442 0.253911301 0.211819717 0.000023111 0.102852847 0.147533726 0.423017185 0.211457757 0.093251415 0.596127595 0.403682297 0.014657028
# Graph Descriptor
# 192
# 2
# 0 13 
# 4
# 0 8 0
# 0 19 0
# 0 0 1
# 1 2 1