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164_4_56970666 Dupes Run TOTOPOL

Structure Data

Name

164_4_56970666

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

24.885

UC volume (Å³)

1928.853

avg. TD₁₀

694

Lattice Parameters

18.380

6.593

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 43 65 90 114 142 176 213 252 294 342 396
VS T1	4.6_{2}.4.6_{2}.4.12
CS T2	1 4 10 20 30 42 65 93 118 142 168 208 263 311 346 383
VS T2	4.4.6_{2}.8.6_{2}.8
CS T3	1 4 9 17 30 48 66 84 110 144 181 218 252 290 342 401
VS T3	4.4.4.8_{3}.6_{2}.8_{2}

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_56970666_bgbmin.cif
# energy = 0.940966
#FD = 24.89 T-atoms/1000 Angstroms^3

_cell_length_a           18.3803
_cell_length_b           18.3803
_cell_length_c           6.5927
_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 0.18007 0.00000 0.26168
O O_11_1 0.16022 0.00000 0.50000
O O_11_2 0.14582 0.07291 0.78412
O O_12_1 0.26559 0.06023 -0.12015
O O_13_1 0.27338 0.05779 0.62741
Si Si2 0.35778 0.09793 0.00000
O O_22_1 0.40046 0.20023 0.00131
O O_23_1 0.35196 0.06428 0.23591
O O_24_1 0.42129 0.07451 -0.12543
Si Si3 0.34774 0.10172 0.45263
O O_33_1 0.32354 0.16177 0.35574
O O_34_1 0.44175 0.14973 0.54183
Si Si4 0.46109 0.08418 0.64702
O O_44_1 0.42011 0.00000 0.50000
O O_44_2 0.56164 0.12329 0.66319

_iza_sc_Energy_eV_TO2 = 0.940966

_iza_sc_FrameworkDensity = 24.885205

_iza_sc_avgTD10 = 692.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 43 65 90 114 142 176 213 252 294 342 396 
1 4 9 17 30 48 66 84 110 144 181 218 252 290 342 401 
1 4 9 17 30 48 66 84 110 144 181 218 252 290 342 401 
1 4 10 20 30 42 65 93 118 142 168 208 263 311 346 383

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}
4.4.4.8_{3}.6_{2}.8_{2}
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 39 18.380301746 6.592712011 0.180070002 0.000000002 0.261682337 0.357779101 0.097927672 0.000000057 0.347744036 0.101717452 0.452631398 0.461094242 0.084180191 0.647024733 0.160219376 0.072911747 0.784118490 0.265591455 0.060233557 -0.120146350 0.273377627 0.057793181 0.627410784 0.200230165 0.001310780 0.351960063 0.064276674 0.235908109 0.421290685 0.074511236 -0.125431209 0.161768386 0.355740728 0.441747411 0.149727569 0.541829689 0.420106826 0.123289458 0.663189405 0.940965660
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 11
# 0 19 0
# 0 36 0
# 0 18 1
# 0 19 2
# 1 48 1
# 1 0 2
# 1 2 3
# 2 48 2
# 2 0 3
# 3 19 3
# 3 45 3