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126_2_175329 Dupes Run TOTOPOL

Structure Data

Name

126_2_175329

Type Code

n/a

Spacegroup

126

P 4/n n c:1

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

14.939

UC volume (Å³)

1606.578

avg. TD₁₀

760

Lattice Parameters

13.319

9.057

90.000

Topological Data

CS and VS

CS T1	1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446
VS T1	3.4.8.8.8.8
CS T2	1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427
VS T2	3.4.6_{2}.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
6.31	3.11	3.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_175329_bgbmin.cif
# energy = 0.027404
#FD = 14.94 T-atoms/1000 Angstroms^3

_cell_length_a           13.3189
_cell_length_b           13.3189
_cell_length_c           9.0566
_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 0.13957 0.50000 0.16531
O O_11_1 0.50000 0.09601 0.00000
O O_11_2 0.10057 0.39942 0.25000
O O_12_1 0.26149 0.50000 0.14768
Si Si2 0.33147 0.50000 0.00000
O O_22_1 0.40064 0.40064 0.00000

_iza_sc_Energy_eV_TO2 = 0.027404

_iza_sc_FrameworkDensity = 14.938567

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8

#MMJT_TO_anneal_parms 14 13.318870743 9.056647885 0.139573180 0.499999257 0.165311142 0.331465512 0.096010559 0.100574714 0.399423213 0.249999996 0.261491871 0.499997682 0.147681771 0.400636997 0.027403960
# Graph Descriptor
# 126
# 2
# 0 8 
# 4
# 0 12 0
# 0 24 0
# 0 0 1
# 1 6 1