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164_4_30649932 Dupes Run TOTOPOL

Structure Data

Name

164_4_30649932

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

25.258

UC volume (Å³)

1900.397

avg. TD₁₀

818

Lattice Parameters

23.800

3.874

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

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_30649932_bgbmin.cif
# energy = 0.759222
#FD = 25.26 T-atoms/1000 Angstroms^3

_cell_length_a           23.7997
_cell_length_b           23.7997
_cell_length_c           3.8741
_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 0.22408 0.05109 0.21967
O O_11_1 0.16315 0.00000 1.00000
O O_11_2 0.20458 0.00000 0.50000
O O_11_3 0.21501 0.10751 0.37733
O O_12_1 0.30005 0.07552 0.09494
Si Si2 0.35176 0.05496 0.27032
O O_22_1 0.36019 0.00000 1.00000
O O_22_2 0.30554 0.00000 0.50000
O O_23_1 0.39496 0.10269 -0.37003
Si Si3 0.43307 0.14984 0.00000
O O_33_1 0.41514 0.20757 0.11714
O O_34_1 0.48835 0.14165 0.20169
O O_34_2 0.49467 0.19333 -0.22972
Si Si4 0.53690 0.20530 0.43474
O O_44_1 0.60247 0.20493 0.53212
O O_44_2 0.55332 0.27666 0.28512

_iza_sc_Energy_eV_TO2 = 0.759222

_iza_sc_FrameworkDensity = 25.257689

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 38 23.799695426 3.874130009 0.224078925 0.051090504 0.219673359 0.351761975 0.054961071 0.270315865 0.433065907 0.149839783 0.000003064 0.536898827 0.205302151 0.434739922 0.163146055 0.204578087 0.107506561 0.377330898 0.300045016 0.075516996 0.094944553 0.360187803 0.305537901 0.394959139 0.102693007 -0.370029050 0.207571043 0.117144944 0.488352832 0.141650529 0.201690704 0.494673124 0.193332712 -0.229717184 0.204932644 0.532124719 0.276662195 0.285117521 0.759221546
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 19 0
# 0 48 0
# 0 0 1
# 1 18 1
# 1 19 1
# 1 1 2
# 2 48 2
# 2 0 3
# 2 2 3
# 3 45 3
# 3 48 3