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103_3_3768130 Dupes Run TOTOPOL

Structure Data

Name

103_3_3768130

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

30.594

UC volume (Å³)

784.463

avg. TD₁₀

1071

Lattice Parameters

13.129

4.551

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 38 64 96 131 187 240 284 361 443 510 608 701
VS T1	6.6.6_{2}.6_{2}.6_{3}.6_{3}
CS T2	1 4 9 19 36 64 91 116 162 232 314 385 430 480 569 691
VS T2	4.4.4.6_{3}.12_{15}.12_{15}
CS T3	1 4 11 21 40 62 88 129 176 240 310 358 422 508 592 704
VS T3	4.6_{3}.6.6.6_{2}.6_{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_3768130_bgbmin.cif
# energy = 0.991724
#FD = 30.59 T-atoms/1000 Angstroms^3

_cell_length_a           13.1286
_cell_length_b           13.1286
_cell_length_c           4.5513
_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 0.19504 0.07426 0.00000
O O_11_1 0.14846 0.00026 0.25384
O O_12_1 0.16360 0.20992 0.01866
O O_12_2 0.06528 0.31604 0.40231
Si Si2 0.16102 0.33043 0.17490
O O_23_1 0.24996 0.35024 0.43899
O O_23_2 0.42339 0.14855 0.40362
Si Si3 0.44388 0.24817 0.17754
O O_33_1 0.54261 0.30115 -0.00883

_iza_sc_Energy_eV_TO2 = 0.991724

_iza_sc_FrameworkDensity = 30.594196

_iza_sc_avgTD10 = 1070.333

loop_
_iza_sc_CoordinationSequence
1 4 12 24 38 64 96 131 187 240 284 361 443 510 608 701 
1 4 11 21 40 62 88 129 176 240 310 358 422 508 592 704 
1 4 9 19 36 64 91 116 162 232 314 385 430 480 569 691

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
4.6_{3}.6.6.6_{2}.6_{2}
4.4.4.6_{3}.12_{15}.12_{15}

#MMJT_TO_anneal_parms 28 13.128629474 4.551278592 0.195044159 0.074257498 0.161017551 0.330428594 0.174903744 0.443882007 0.248166824 0.177538521 0.148458337 0.000260233 0.253842750 0.163596819 0.209919233 0.018657546 0.065277414 0.316035250 0.402311050 0.249961355 0.350243367 0.438988917 0.423394159 0.148553976 0.403618508 0.542608394 0.301152912 -0.008832726 0.991724344
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 26 1
# 1 25 2
# 1 26 2
# 2 15 2