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126_2_186225 Dupes Run TOTOPOL

Structure Data

Name

126_2_186225

Type Code

AST

Spacegroup

126

P 4/n n c:1

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

17.191

UC volume (Å³)

1163.368

avg. TD₁₀

743

Lattice Parameters

9.829

12.042

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427
VS T1	4.6.4.6.4.6
CS T2	1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414
VS T2	6.6.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
5.88	2.18	1.35

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_186225_bgbmin.cif
# energy = 0.044929
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a           9.8290
_cell_length_b           9.8290
_cell_length_c           12.0420
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n n c:1'
_symmetry_Int_Tables_number 126

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00289 0.21237 0.13406
O O_11_1 0.13712 0.13317 0.17985
O O_11_2 0.20571 0.00000 0.00000
O O_12_1 0.00684 0.36718 0.17107
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.044929

_iza_sc_FrameworkDensity = 17.191294

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 12 9.829044350 12.042006045 0.002887148 0.212367490 0.134059889 0.137120496 0.133170046 0.179847672 0.205705132 0.006837251 0.367183619 0.171067527 0.044928513
# Graph Descriptor
# 126
# 2
# 0 12 
# 3
# 0 5 0
# 0 9 0
# 0 0 1