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164_3_222126 Dupes Run TOTOPOL

Structure Data

Name

164_3_222126

Type Code

AFV

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

22.839

UC volume (Å³)

1313.575

avg. TD₁₀

705

Lattice Parameters

10.383

14.069

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 48 68 88 112 144 182 221 258 297 344 401
VS T1	4.4.4.6.6.8
CS T2	1 4 10 20 32 46 64 88 118 148 178 214 258 308 356 400
VS T2	4.4.6.6.8.8
CS T3	1 4 9 17 29 46 67 90 116 145 178 216 257 301 348 400
VS T3	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_222126_bgbmin.cif
# energy = 0.542448
#FD = 22.84 T-atoms/1000 Angstroms^3

_cell_length_a           10.3830
_cell_length_b           10.3830
_cell_length_c           14.0695
_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 0.34145 0.00000 0.09977
O O_11_1 0.25856 0.00000 1.00000
O O_11_2 0.38041 0.19020 0.88842
O O_11_3 0.49967 -0.00066 0.08830
O O_12_1 0.28812 -0.04731 0.79191
Si Si2 0.38753 0.04683 0.70127
O O_22_1 0.56081 0.12163 0.72662
O O_22_2 0.35030 0.17515 0.69265
O O_23_1 0.35311 -0.03710 0.59729
Si Si3 0.29287 0.00000 0.50000
O O_33_1 0.26524 0.13262 0.51818

_iza_sc_Energy_eV_TO2 = 0.542448

_iza_sc_FrameworkDensity = 22.838571

_iza_sc_avgTD10 = 703.800

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 67 90 116 145 178 216 257 301 348 400 
1 4 9 17 30 48 68 88 112 144 182 221 258 297 344 401 
1 4 10 20 32 46 64 88 118 148 178 214 258 308 356 400

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.6.6.8
4.4.6.6.8.8

#MMJT_TO_anneal_parms 26 10.382960843 14.069519746 0.341450209 0.000001353 0.099774986 0.387532643 0.046834474 0.701267491 0.292865658 0.258564004 0.190203089 0.888416053 -0.000656419 0.088295671 0.288118489 -0.047306012 0.791911204 0.121627680 0.726616873 0.175151658 0.692647514 0.353111170 -0.037095110 0.597289160 0.132619102 0.518184828 0.542447922
# Graph Descriptor
# 164
# 3
# 0 0 4 
# 8
# 0 18 0
# 0 36 0
# 0 45 0
# 0 19 1
# 1 45 1
# 1 48 1
# 1 0 2
# 2 31 2