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141_4_2442404 Dupes Run TOTOPOL

Structure Data

Name

141_4_2442404

Type Code

GIS

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.352

UC volume (Å³)

6849.246

avg. TD₁₀

727

Lattice Parameters

9.816

71.084

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414
VS T1	4.4.4.8_{2}.8.8

Topological Spheres data

D_i	D_f	D_sf
5.00	3.24	3.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_4_2442404_bgbmin.cif
# energy = 0.009593
#FD = 16.35 T-atoms/1000 Angstroms^3

_cell_length_a           9.8160
_cell_length_b           9.8160
_cell_length_c           71.0843
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33972 0.15976 0.10718
O O_11_1 0.29024 0.25000 0.12500
O O_11_2 0.31403 0.00000 0.11162
O O_11_3 0.50000 0.18627 0.10335
O O_12_1 0.25372 0.20428 0.08877
Si Si2 0.15820 0.15569 0.07149
O O_22_1 0.19508 0.00000 0.06590
O O_22_2 0.00000 0.16534 0.07777
O O_23_1 0.18488 0.25336 0.05364
Si Si3 0.15732 0.34137 0.03487
O O_33_1 0.18978 0.50000 0.03912
O O_33_2 0.00000 0.32446 0.02842
O O_34_1 0.25607 0.28742 0.01828
Si Si4 0.33962 0.33962 0.00000
O O_44_1 0.31193 0.50000 -0.00326

_iza_sc_Energy_eV_TO2 = 0.009593

_iza_sc_FrameworkDensity = 16.352138

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 36 9.816007830 71.084299717 0.339717804 0.159755080 0.107181936 0.158195842 0.155688603 0.071489111 0.157316190 0.341368118 0.034868288 0.339618568 0.290244199 0.314025793 0.111615606 0.186267189 0.103352920 0.253717341 0.204277926 0.088765969 0.195079358 0.065898438 0.165344293 0.077773947 0.184878521 0.253363538 0.053637088 0.189780982 0.039121630 0.324464210 0.028421676 0.256074101 0.287422032 0.018276627 0.311930922 -0.003258907 0.009593044
# Graph Descriptor
# 141
# 4
# 0 0 0 6 
# 11
# 0 9 0
# 0 23 0
# 0 26 0
# 0 0 1
# 1 23 1
# 1 25 1
# 1 0 2
# 2 24 2
# 2 25 2
# 2 0 3
# 3 20 3