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103_3_6296615 Dupes Run TOTOPOL

Structure Data

Name

103_3_6296615

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

29.345

UC volume (Å³)

817.863

avg. TD₁₀

889

Lattice Parameters

12.195

5.500

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 61 82 104 146 206 234 257 350 441 453 488
VS T1	4.6_{2}.4.6_{2}.6.6
CS T2	1 4 12 23 32 45 76 118 143 168 231 304 334 363 472 581
VS T2	6.6.6.6.6_{2}.6_{3}

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_6296615_bgbmin.cif
# energy = 0.817053
#FD = 29.34 T-atoms/1000 Angstroms^3

_cell_length_a           12.1948
_cell_length_b           12.1948
_cell_length_c           5.4996
_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 0.06138 0.17947 0.00000
O O_11_1 0.10685 0.10684 0.24999
O O_12_1 0.13013 0.27770 0.00004
O O_13_1 -0.04871 0.27499 -0.00000
Si Si2 0.17704 0.39030 0.00007
O O_23_1 0.10330 0.49999 0.00004
O O_23_2 0.38269 0.23272 -0.23707
O O_23_3 0.23271 0.38268 -0.26281
Si Si3 0.37574 0.15044 0.00004

_iza_sc_Energy_eV_TO2 = 0.817053

_iza_sc_FrameworkDensity = 29.344910

_iza_sc_avgTD10 = 887.667

loop_
_iza_sc_CoordinationSequence
1 4 12 23 32 45 76 118 143 168 231 304 334 363 472 581 
1 4 10 20 37 61 82 104 146 206 234 257 350 441 453 488 
1 4 10 20 37 61 82 104 146 206 234 257 350 441 453 488

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{3}
4.6_{2}.4.6_{2}.6.6
4.6_{2}.4.6_{2}.6.6

#MMJT_TO_anneal_parms 28 12.194825976 5.499551106 0.061382866 0.179472193 0.177043973 0.390298197 0.000067550 0.375735997 0.150437860 0.000043840 0.106852813 0.106840665 0.249986917 0.130132126 0.277696301 0.000043347 -0.048709470 0.274985537 -0.000003252 0.103297683 0.499994549 0.000036043 0.382688216 0.232719638 -0.237070210 0.232707007 0.382680426 -0.262814095 0.817052511
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 25 0
# 0 0 1
# 0 5 2
# 1 8 2
# 1 25 2
# 1 26 2