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103_3_6911802 Dupes Run TOTOPOL

Structure Data

Name

103_3_6911802

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

30.041

UC volume (Å³)

665.763

avg. TD₁₀

957

Lattice Parameters

10.934

5.569

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 53 79 110 157 213 263 340 429 475 579 715
VS T1	3.6.6.6.6.6
CS T2	1 4 8 22 30 58 72 122 162 212 272 352 444 476 620 712
VS T2	3.3.6_{2}.8_{2}.8_{2}.8_{2}
CS T3	1 4 10 21 33 49 78 116 158 215 283 343 418 528 593 691
VS T3	3.6.6.8_{2}.6.8_{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_103_3_6911802_bgbmin.cif
# energy = 0.830758
#FD = 30.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.9338
_cell_length_b           10.9338
_cell_length_c           5.5690
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23525 0.00000 0.00000
O O_11_1 0.16701 -0.00210 0.24976
O O_12_1 0.23698 -0.14668 -0.00143
O O_13_1 0.04681 0.37440 0.50847
Si Si2 0.24132 0.34512 0.00005
O O_22_1 0.32379 0.32791 0.25327
O O_23_1 0.45812 0.13626 0.49007
Si Si3 0.50000 0.00000 0.38594

_iza_sc_Energy_eV_TO2 = 0.830758

_iza_sc_FrameworkDensity = 30.040707

_iza_sc_avgTD10 = 956.200

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 53 79 110 157 213 263 340 429 475 579 715 
1 4 10 21 33 49 78 116 158 215 283 343 418 528 593 691 
1 4 8 22 30 58 72 122 162 212 272 352 444 476 620 712

loop_
_iza_sc_VertexSymbols
3.6.6.6.6.6
3.6.6.8_{2}.6.8_{2}
3.3.6_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 23 10.933804276 5.569000571 0.235246493 0.000000001 0.241319845 0.345123279 0.000046450 0.385943682 0.167011359 -0.002098513 0.249764619 0.236975020 -0.146681194 -0.001426032 0.046813868 0.374402429 0.508471901 0.323785734 0.327911256 0.253269709 0.458118418 0.136256466 0.490066987 0.830757710
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 9 0
# 0 7 1
# 0 10 2
# 1 25 1
# 1 20 2