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164_4_44105794 Dupes Run TOTOPOL

Structure Data

Name

164_4_44105794

Type Code

AFX

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.003

UC volume (Å³)

3199.258

avg. TD₁₀

690

Lattice Parameters

13.495

20.286

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400
VS T2	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
7.67	3.64	3.64

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_44105794_bgbmin.cif
# energy = 0.007658
#FD = 15.00 T-atoms/1000 Angstroms^3

_cell_length_a           13.4946
_cell_length_b           13.4946
_cell_length_c           20.2861
_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 0.23242 0.00042 0.07586
O O_11_1 0.26955 0.00000 1.00000
O O_11_2 0.24378 0.12189 0.90648
O O_11_3 0.20136 0.10068 0.08655
O O_12_1 0.33665 0.02163 0.12397
Si Si2 0.43401 0.10455 0.17560
O O_22_1 0.54254 0.08507 0.16937
O O_22_2 0.47362 0.23681 0.15903
O O_23_1 0.38334 0.07440 0.24996
Si Si3 0.43402 0.10457 0.32427
O O_33_1 0.54252 0.08504 0.33039
O O_33_2 0.47360 0.23680 0.34085
O O_34_1 0.33663 0.02140 0.37602
Si Si4 0.23247 0.00039 0.42413
O O_44_1 0.26959 0.00000 0.50000
O O_44_2 0.24389 0.12194 0.59351
O O_44_3 0.20138 0.10069 0.41340

_iza_sc_Energy_eV_TO2 = 0.007658

_iza_sc_FrameworkDensity = 15.003419

_iza_sc_avgTD10 = 688.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397 
1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400 
1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400 
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 41 13.494614592 20.286139529 0.232421455 0.000416286 0.075859062 0.434009552 0.104546224 0.175596358 0.434021895 0.104566898 0.324271329 0.232471636 0.000393798 0.424132177 0.269545845 0.121888958 0.906479189 0.100682269 0.086549042 0.336654112 0.021629229 0.123974463 0.085070698 0.169374979 0.236807568 0.159034040 0.383337766 0.074398681 0.249959077 0.085041048 0.330390732 0.236799216 0.340851512 0.336625149 0.021404892 0.376023041 0.269587658 0.121944441 0.593507026 0.100688959 0.413401859 0.007657572
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 13
# 0 18 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 19 3
# 3 36 3
# 3 48 3