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176_3_896724 Dupes Run TOTOPOL

Structure Data

Name

176_3_896724

Type Code

n/a

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.662

UC volume (Å³)

1929.039

avg. TD₁₀

908

Lattice Parameters

12.464

14.338

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
4.85	3.69	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_176_3_896724_bgbmin.cif
# energy = 0.012491
#FD = 18.66 T-atoms/1000 Angstroms^3

_cell_length_a           12.4641
_cell_length_b           12.4641
_cell_length_c           14.3380
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50818 0.25023 0.00000
O O_11_1 0.59968 0.19250 0.00039
O O_12_1 0.42227 0.20511 0.09237
O O_13_1 0.42361 0.20578 -0.09322
Si Si2 0.28538 0.13731 0.13772
O O_22_1 0.29683 0.13767 0.25000
O O_23_1 0.21441 0.21055 0.10747
O O_23_2 0.20884 -0.00408 0.10027
Si Si3 0.14560 0.28587 0.13771
O O_33_1 0.14593 0.29657 0.25000

_iza_sc_Energy_eV_TO2 = 0.012491

_iza_sc_FrameworkDensity = 18.662074

_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 30 12.464122274 14.337999858 0.508179011 0.250226120 0.000003158 0.285375070 0.137307737 0.137723950 0.145600964 0.285865535 0.137709218 0.599682488 0.192495490 0.000388848 0.422274435 0.205108946 0.092365130 0.423614395 0.205782609 -0.093219955 0.296832860 0.137672525 0.214410164 0.210551818 0.107473949 0.208841246 -0.004081266 0.100266442 0.145927892 0.296572726 0.012491376
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 7
# 0 2 0
# 0 0 1
# 0 11 2
# 1 15 1
# 1 0 2
# 1 4 2
# 2 15 2