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50-2_2_446820 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_446820

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

31.116

UC volume (Å³)

514.196

avg. TD₁₀

1200

Lattice Parameters

8.801

7.872

7.421

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736
VS T1	4.6.6.6_{2}.6_{3}.8

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 1.011

data_50-2_2_446820_bgbmin.cif
# energy = 0.823320
#FD = 31.12 T-atoms/1000 Angstroms^3

_cell_length_a           8.8012
_cell_length_b           7.8725
_cell_length_c           7.4212
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a n'
_symmetry_Int_Tables_number 50
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16742 0.40337 0.15879
O O_11_1 0.11884 0.25000 0.00000
O O_12_1 0.02933 0.36961 0.26384
O O_12_2 0.32066 0.39705 0.29682
O O_12_3 -0.11591 0.10339 0.15374
Si Si2 0.00595 0.18751 0.30531
O O_22_1 -0.06279 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.823320

_iza_sc_FrameworkDensity = 31.116350

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736 
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 20 8.801222347 7.872482802 7.421242468 0.167416045 0.403373853 0.158790300 0.005954361 0.187506129 0.305313901 0.118839550 0.029332201 0.369609683 0.263843748 0.320661711 0.397047245 0.296821989 -0.115913252 0.103388900 0.153743372 -0.062788829 0.823320152
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 3 1
# 0 21 1
# 1 12 1