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164_3_163106 Dupes Run TOTOPOL

Structure Data

Name

164_3_163106

Type Code

ERI

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.36

FD (T/1000 Å³)

24.035

UC volume (Å³)

1497.786

avg. TD₁₀

739

Lattice Parameters

10.173

16.713

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408
VS T1	4.4.4.6.6.8
CS T2	1 4 10 20 32 46 64 90 126 164 196 222 258 316 384 444
VS T2	4.8.4.8.6.6

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_3_163106_bgbmin.cif
# energy = 0.362294
#FD = 24.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.1727
_cell_length_b           10.1727
_cell_length_c           16.7127
_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 0.28609 0.00000 0.08243
O O_11_1 0.37091 0.00000 1.00000
O O_11_2 0.20231 0.10116 0.93060
O O_11_3 0.34351 0.17175 0.09931
O O_12_1 0.39677 0.07294 0.83902
Si Si2 0.35094 0.00000 0.74999
O O_22_1 0.32853 0.16426 0.25001
O O_22_2 0.46335 -0.07330 0.74998
O O_23_1 0.39677 0.07295 0.66096
Si Si3 0.28609 0.00000 0.41758
O O_33_1 0.37093 0.00000 0.50000
O O_33_2 0.20230 0.10115 0.56938
O O_33_3 0.34353 0.17176 0.40071

_iza_sc_Energy_eV_TO2 = 0.362294

_iza_sc_FrameworkDensity = 24.035344

_iza_sc_avgTD10 = 738.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408 
1 4 10 20 32 46 64 90 126 164 196 222 258 316 384 444 
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.8.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 31 10.172719552 16.712729752 0.286094187 0.000001053 0.082432464 0.350939490 0.000000032 0.749989663 0.286093480 0.000000984 0.417578675 0.370906128 0.101156958 0.930598806 0.171754595 0.099308467 0.396767192 0.072944323 0.839021799 0.164263197 0.250009039 -0.073298133 0.749982432 0.396768003 0.072946226 0.660961792 0.370927224 0.101150824 0.569381488 0.171763677 0.400708545 0.362293744
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 10
# 0 18 0
# 0 36 0
# 0 48 0
# 0 19 1
# 1 36 1
# 1 45 1
# 1 19 2
# 2 19 2
# 2 36 2
# 2 48 2