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164_4_30648461 Dupes Run TOTOPOL

Structure Data

Name

164_4_30648461

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

19.291

UC volume (Å³)

2488.226

avg. TD₁₀

818

Lattice Parameters

24.206

4.904

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
6.32	5.59	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_4_30648461_bgbmin.cif
# energy = 0.033541
#FD = 19.29 T-atoms/1000 Angstroms^3

_cell_length_a           24.2057
_cell_length_b           24.2057
_cell_length_c           4.9037
_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 0.21885 0.04446 0.23425
O O_11_1 0.17004 0.00000 1.00000
O O_11_2 0.20089 0.00000 0.50000
O O_11_3 0.20827 0.10414 0.29707
O O_12_1 0.29329 0.06991 0.14419
Si Si2 0.34084 0.04373 0.24019
O O_22_1 0.34670 0.00000 1.00000
O O_22_2 0.30946 0.00000 0.50000
O O_23_1 0.40947 0.10089 0.34634
Si Si3 0.46043 0.16751 0.49565
O O_33_1 0.43366 0.21683 0.48462
O O_34_1 0.52486 0.19605 0.32162
O O_34_2 0.47696 0.15967 -0.18689
Si Si4 0.53937 0.20700 0.00000
O O_44_1 0.59696 0.19392 -0.07508
O O_44_2 0.56107 0.28054 -0.07324

_iza_sc_Energy_eV_TO2 = 0.033541

_iza_sc_FrameworkDensity = 19.290780

_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 24.205709922 4.903714492 0.218849226 0.044458034 0.234251730 0.340844228 0.043727561 0.240192261 0.460426314 0.167511645 0.495650649 0.539371338 0.207003301 0.000000270 0.170043250 0.200886372 0.104137422 0.297074297 0.293292891 0.069911127 0.144190241 0.346696477 0.309459422 0.409473942 0.100893074 0.346340662 0.216831419 0.484624081 0.524860079 0.196050873 0.321615807 0.476956836 0.159671195 -0.186891479 0.193915261 -0.075083103 0.280535868 -0.073243217 0.033540734
# 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 0 2
# 2 48 2
# 2 0 3
# 2 1 3
# 3 45 3
# 3 48 3