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103_3_4533709 Dupes Run TOTOPOL

Structure Data

Name

103_3_4533709

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

28.807

UC volume (Å³)

833.124

avg. TD₁₀

989

Lattice Parameters

12.270

5.533

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622
VS T1	5_{2}.6_{2}.6.6.6.6
CS T2	1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566
VS T2	5.5.5.5.6.6

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_4533709_bgbmin.cif
# energy = 0.348747
#FD = 28.81 T-atoms/1000 Angstroms^3

_cell_length_a           12.2704
_cell_length_b           12.2704
_cell_length_c           5.5334
_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 0.24875 0.00000 0.00000
O O_11_1 0.17670 0.00034 0.25013
O O_12_1 0.31543 -0.11809 -0.00096
O O_13_1 0.11257 0.32353 0.49715
Si Si2 0.24937 0.35294 0.00008
O O_22_1 0.30745 0.30782 -0.25031
O O_23_1 0.26321 0.51071 0.50093
Si Si3 0.14401 0.45297 0.50000
O O_33_1 0.10073 0.49715 0.75277

_iza_sc_Energy_eV_TO2 = 0.348747

_iza_sc_FrameworkDensity = 28.807203

_iza_sc_avgTD10 = 987.667

loop_
_iza_sc_CoordinationSequence
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566 
1 4 12 25 36 51 90 144 162 190 276 341 348 413 558 622 
1 4 12 22 37 64 90 116 175 223 242 299 409 462 466 566

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.6
5_{2}.6_{2}.6.6.6.6
5.5.5.5.6.6

#MMJT_TO_anneal_parms 28 12.270418706 5.533391296 0.248747352 0.000000107 0.249370096 0.352940948 0.000077018 0.144012722 0.452970065 0.499999916 0.176696448 0.000344104 0.250134022 0.315425573 -0.118088818 -0.000957203 0.112574940 0.323526479 0.497152912 0.307453527 0.307824727 -0.250305153 0.263205391 0.510706387 0.500929963 0.100725378 0.497151377 0.752766259 0.348747107
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 7 1
# 0 26 2
# 1 25 1
# 1 12 2
# 2 11 2