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164_4_56151307 Dupes Run TOTOPOL

Structure Data

Name

164_4_56151307

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

28.708

UC volume (Å³)

1672.017

avg. TD₁₀

916

Lattice Parameters

17.316

6.439

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T1	4.6.4.6.6.6_{2}
CS T2	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

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_56151307_bgbmin.cif
# energy = 0.651645
#FD = 28.71 T-atoms/1000 Angstroms^3

_cell_length_a           17.3162
_cell_length_b           17.3162
_cell_length_c           6.4388
_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 0.33847 0.00551 0.21827
O O_11_1 0.29409 0.00000 1.00000
O O_12_1 0.43784 0.06815 0.12059
O O_13_1 0.40335 0.08485 0.63919
O O_14_1 0.23387 -0.04454 0.69393
Si Si2 0.49389 0.16214 0.99996
O O_22_1 0.59719 0.19439 0.93507
O O_22_2 0.45058 0.22529 0.94330
O O_23_1 0.49993 0.17484 1.25347
Si Si3 0.49370 0.16187 0.50836
O O_33_1 0.56913 0.13826 0.56127
O O_33_2 0.52322 0.26161 0.59070
Si Si4 0.16920 0.00010 0.72788
O O_44_1 0.14162 0.00000 0.50000
O O_44_2 0.14538 0.07269 0.16704
O O_44_3 0.21219 0.10609 0.80127

_iza_sc_Energy_eV_TO2 = 0.651645

_iza_sc_FrameworkDensity = 28.707564

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 17.316249266 6.438824868 0.338471423 0.005512789 0.218265844 0.493889452 0.162141003 0.999961662 0.493697122 0.161871224 0.508357952 0.169203598 0.000099877 0.727884607 0.294092749 0.437842936 0.068148292 0.120594267 0.403351885 0.084850623 0.639193162 0.233869488 -0.044543317 0.693928290 0.194386017 0.935073876 0.225289182 0.943299460 0.499932167 0.174844851 1.253471387 0.138259984 0.561266223 0.261608491 0.590697400 0.141622520 0.072689318 0.167041349 0.106093541 0.801273841 0.651644761
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 2 1
# 0 19 2
# 0 19 3
# 1 45 1
# 1 48 1
# 1 1 2
# 2 45 2
# 2 48 2
# 3 19 3
# 3 36 3
# 3 48 3