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164_4_63587398 Dupes Run TOTOPOL

Structure Data

Name

164_4_63587398

Type Code

AVL

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.676

UC volume (Å³)

2679.217

avg. TD₁₀

711

Lattice Parameters

13.351

17.357

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 67 89 113 143 182 226 268 310 356 407
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 30 48 68 88 112 145 185 225 263 306 358 413
VS T2	4.4.4.6.6.8
CS T3	1 4 10 20 32 46 66 94 124 150 178 216 262 310 358 410
VS T3	4.4.6.6.8.8
CS T4	1 4 9 17 29 45 65 89 118 152 188 223 259 304 360 417
VS T4	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_4_63587398_bgbmin.cif
# energy = 0.012127
#FD = 15.68 T-atoms/1000 Angstroms^3

_cell_length_a           13.3505
_cell_length_b           13.3505
_cell_length_c           17.3573
_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 0.22859 0.00156 0.58484
O O_11_1 0.27898 0.00000 0.50000
O O_11_2 0.25486 0.12743 0.39315
O O_11_3 0.17662 0.08831 0.58453
O O_12_1 0.32922 0.04367 0.64828
Si Si2 0.44453 0.11051 0.69925
O O_22_1 0.53825 0.07650 0.66901
O O_22_2 0.49743 0.24872 0.69097
O O_23_1 0.41458 0.07328 0.78847
Si Si3 0.43784 0.10354 0.87913
O O_33_1 0.54004 0.08009 0.90841
O O_33_2 0.47635 0.23818 0.89314
O O_34_1 0.31957 0.02143 0.92547
Si Si4 0.23828 0.00000 1.00000
O O_44_1 0.22418 0.11209 0.01507

_iza_sc_Energy_eV_TO2 = 0.012127

_iza_sc_FrameworkDensity = 15.676169

_iza_sc_avgTD10 = 710.429

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 118 152 188 223 259 304 360 417 
1 4 9 17 29 46 67 89 113 143 182 226 268 310 356 407 
1 4 9 17 30 48 68 88 112 145 185 225 263 306 358 413 
1 4 10 20 32 46 66 94 124 150 178 216 262 310 358 410

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.6.6.8
4.4.6.6.8.8

#MMJT_TO_anneal_parms 36 13.350528120 17.357286133 0.228590726 0.001563203 0.584839232 0.444530111 0.110510198 0.699248166 0.437839280 0.103543675 0.879134939 0.238281768 0.278979094 0.127427733 0.393145387 0.088308762 0.584526124 0.329218432 0.043668594 0.648279949 0.076504284 0.669009179 0.248715135 0.690965647 0.414576807 0.073282801 0.788465281 0.080085883 0.908406744 0.238175887 0.893141328 0.319566515 0.021426115 0.925472302 0.112090653 0.015072537 0.012127403
# Graph Descriptor
# 164
# 4
# 0 0 0 5 
# 11
# 0 19 0
# 0 36 0
# 0 48 0
# 0 0 1
# 1 45 1
# 1 48 1
# 1 0 2
# 2 45 2
# 2 48 2
# 2 0 3
# 3 32 3