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103_3_7110638 Dupes Run TOTOPOL

Structure Data

Name

103_3_7110638

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

20.344

UC volume (Å³)

983.081

avg. TD₁₀

832

Lattice Parameters

13.114

5.717

90.000

Topological Data

CS and VS

CS T1	1 4 8 18 34 48 64 104 168 166 192 250 380 348 384 460
VS T1	3.3.7_{2}.7_{2}.16_{70}.0
CS T2	1 4 9 20 30 50 73 120 142 168 217 276 322 352 433 500
VS T2	3.4.7_{2}.7_{2}.16_{30}.16_{30}
CS T3	1 4 10 20 30 50 96 112 116 176 256 276 256 372 496 512
VS T3	4.4.7_{2}.7_{2}.7_{2}.7_{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_7110638_bgbmin.cif
# energy = 0.567449
#FD = 20.34 T-atoms/1000 Angstroms^3

_cell_length_a           13.1136
_cell_length_b           13.1136
_cell_length_c           5.7167
_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 0.20160 0.20291 0.00000
O O_11_1 0.14866 0.16552 0.25102
O O_12_1 0.33315 0.21122 0.02498
O O_12_2 0.31177 0.15180 0.45999
Si Si2 0.37590 0.13035 0.22585
O O_23_1 0.48822 0.11242 0.32061
O O_23_2 0.02128 0.39260 0.60353
Si Si3 0.50000 0.00000 0.45908

_iza_sc_Energy_eV_TO2 = 0.567449

_iza_sc_FrameworkDensity = 20.344331

_iza_sc_avgTD10 = 830.600

loop_
_iza_sc_CoordinationSequence
1 4 8 18 34 48 64 104 168 166 192 250 380 348 384 460 
1 4 9 20 30 50 73 120 142 168 217 276 322 352 433 500 
1 4 10 20 30 50 96 112 116 176 256 276 256 372 496 512

loop_
_iza_sc_VertexSymbols
3.3.7_{2}.7_{2}.16_{70}.0
3.4.7_{2}.7_{2}.16_{30}.16_{30}
4.4.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 23 13.113551640 5.716706952 0.201603426 0.202905982 0.375903832 0.130351563 0.225852481 0.459084158 0.148662931 0.165519018 0.251015456 0.333152923 0.211224908 0.024982213 0.311765450 0.151801180 0.459991095 0.488221667 0.112415127 0.320613423 0.021275349 0.392599374 0.603532934 0.567448958
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 25 0
# 0 0 1
# 0 26 1
# 1 0 2
# 1 10 2