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192_2_232784 Dupes Run TOTOPOL

Structure Data

Name

192_2_232784

Type Code

n/a

Spacegroup

192

P 6/m c c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.705

UC volume (Å³)

1924.585

avg. TD₁₀

908

Lattice Parameters

12.462

14.310

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 1.009

data_192_2_232784_bgbmin.cif
# energy = 0.014655
#FD = 18.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.4617
_cell_length_b           12.4617
_cell_length_c           14.3104
_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 0.28531 0.14262 0.11267
O O_11_1 0.21177 0.21174 0.14726
O O_11_2 0.29480 0.14736 0.00000
O O_12_1 0.42303 0.21149 0.15671
Si Si2 0.50803 0.25401 0.25000
O O_22_1 0.59623 0.40377 0.25000

_iza_sc_Energy_eV_TO2 = 0.014655

_iza_sc_FrameworkDensity = 18.705423

_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 15 12.461691290 14.310353013 0.285313504 0.142624316 0.112672680 0.254013269 0.211770617 0.211744584 0.147262000 0.294803904 0.147362553 0.423033663 0.211485059 0.156708260 0.403768208 0.014654774
# Graph Descriptor
# 192
# 2
# 0 9 
# 4
# 0 8 0
# 0 25 0
# 0 0 1
# 1 2 1