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103_3_6958952 Dupes Run TOTOPOL

Structure Data

Name

103_3_6958952

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

31.928

UC volume (Å³)

626.409

avg. TD₁₀

1321

Lattice Parameters

10.727

5.444

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 46 82 112 180 224 286 380 440 536 654 748 852
VS T1	5_{2}.5_{2}.6_{2}.8_{2}.12.12
CS T2	1 4 12 26 42 71 123 164 228 291 355 459 540 625 755 854
VS T2	5.5.5.5.8.12_{2}
CS T3	1 4 12 24 44 73 115 165 223 289 356 442 537 626 743 860
VS T3	5.5.5.5.12_{2}.16_{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_6958952_bgbmin.cif
# energy = 0.611440
#FD = 31.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.7266
_cell_length_b           10.7266
_cell_length_c           5.4442
_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 0.26891 0.43577 0.00000
O O_11_1 0.32158 0.49974 0.24968
O O_12_1 0.29481 0.29030 0.00027
O O_13_1 0.44754 0.12246 0.51608
Si Si2 0.24258 0.15450 0.00000
O O_22_1 0.15485 0.15194 0.25195
O O_23_1 0.05532 0.36600 0.49269
Si Si3 0.50000 0.00000 0.38454

_iza_sc_Energy_eV_TO2 = 0.611440

_iza_sc_FrameworkDensity = 31.928010

_iza_sc_avgTD10 = 1319.800

loop_
_iza_sc_CoordinationSequence
1 4 12 24 44 73 115 165 223 289 356 442 537 626 743 860 
1 4 12 26 42 71 123 164 228 291 355 459 540 625 755 854 
1 4 12 26 46 82 112 180 224 286 380 440 536 654 748 852

loop_
_iza_sc_VertexSymbols
5.5.5.5.12_{2}.16_{2}
5.5.5.5.8.12_{2}
5_{2}.5_{2}.6_{2}.8_{2}.12.12

#MMJT_TO_anneal_parms 23 10.726551439 5.444248149 0.268912303 0.435766763 0.242580283 0.154501390 0.000000117 0.384541598 0.321581415 0.499741152 0.249675141 0.294809153 0.290298462 0.000272413 0.447539770 0.122455246 0.516083444 0.154849264 0.151942891 0.251950050 0.055319806 0.366001751 0.492694190 0.611439958
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 11 0
# 0 0 1
# 0 20 2
# 1 25 1
# 1 10 2