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126_2_187838 Dupes Run TOTOPOL

Structure Data

Name

126_2_187838

Type Code

SOD

Spacegroup

126

P 4/n n c:1

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

16.673

UC volume (Å³)

719.700

avg. TD₁₀

792

Lattice Parameters

8.963

8.958

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452
VS T1	4.4.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.20	2.45	2.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_187838_bgbmin.cif
# energy = 0.080224
#FD = 16.67 T-atoms/1000 Angstroms^3

_cell_length_a           8.9632
_cell_length_b           8.9632
_cell_length_c           8.9583
_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 0.24946 0.50000 0.00000
O O_11_1 0.35264 0.35264 0.00000
O O_12_1 0.14905 0.50000 0.14865
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.080224

_iza_sc_FrameworkDensity = 16.673480

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 7 8.963247731 8.958271191 0.249461411 0.352644632 0.149045565 0.499995670 0.148651940 0.080223532
# Graph Descriptor
# 126
# 2
# 8 12 
# 2
# 0 6 0
# 0 0 1