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62_3_7301901 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301901

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

20.027

UC volume (Å³)

998.668

avg. TD₁₀

799

Lattice Parameters

4.771

12.220

17.129

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454
VS T1	4.5.4.5.12_{2}.0
CS T2	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T2	4.5.4.5.6.12_{2}
CS T3	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T3	5_{2}.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
5.58	5.19	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301901_bgbmin.cif
# energy = 0.119161
#FD = 20.03 T-atoms/1000 Angstroms^3

_cell_length_a           4.7709
_cell_length_b           12.2205
_cell_length_c           17.1290
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20484 0.13271 1.00000
O O_11_1 0.31023 0.25000 1.03048
O O_12_1 0.24326 0.04770 1.07343
O O_12_2 0.38275 0.10381 0.92142
O O_12_3 0.37182 0.13846 0.51405
Si Si2 0.21788 0.08302 0.58614
O O_23_1 -0.12711 0.13818 0.83720
Si Si3 0.00001 0.25000 0.79778
O O_33_1 -0.15735 0.25000 0.71298

_iza_sc_Energy_eV_TO2 = 0.119161

_iza_sc_FrameworkDensity = 20.026653

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12_{2}
4.5.4.5.12_{2}.0
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 4.770912560 12.220476086 17.129001032 0.204841244 0.132705306 0.999999472 0.217878021 0.083018030 0.586144627 0.000005169 0.797777869 0.310231916 1.030483443 0.243260766 0.047697414 1.073430222 0.382748977 0.103814710 0.921424398 0.371815246 0.138461664 0.514048754 -0.127112815 0.138179498 0.837199572 -0.157351508 0.712978021 0.119161031
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 16 1
# 0 18 1
# 1 6 2
# 2 6 2