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50-2_2_65610 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_65610

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.333

UC volume (Å³)

480.002

avg. TD₁₀

1678

Lattice Parameters

6.964

6.958

9.906

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 52 102 151 215 279 371 464 570 677 804 927 1067
VS T1	4.6.6.7_{3}.6.7_{3}

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_65610_bgbmin.cif
# energy = 0.898734
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.9638
_cell_length_b           6.9583
_cell_length_c           9.9059
_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 0.15753 0.02284 0.11093
O O_11_1 0.25000 0.25000 0.12415
O O_11_2 0.25000 -0.11857 0.00000
O O_11_3 0.00000 0.50000 0.00000
O O_12_1 0.08719 -0.08734 0.24999
Si Si2 0.02308 0.34263 0.38903
O O_22_1 0.25000 0.25000 0.37585
O O_22_2 -0.11791 0.25000 0.50000
O O_22_3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.898734

_iza_sc_FrameworkDensity = 33.333220

_iza_sc_avgTD10 = 1677.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 52 102 151 215 279 371 464 570 677 804 927 1067 
1 4 11 27 52 102 151 215 279 371 464 570 677 804 927 1067

loop_
_iza_sc_VertexSymbols
4.6.6.7_{3}.6.7_{3}
4.6.6.7_{3}.6.7_{3}

#MMJT_TO_anneal_parms 16 6.963796894 6.958307470 9.905878678 0.157525752 0.022844359 0.110928787 0.023084477 0.342625141 0.389027613 0.124153475 -0.118569085 0.087194399 -0.087340283 0.249993696 0.375848844 -0.117909570 0.898733529
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 7
# 0 3 0
# 0 5 0
# 0 15 0
# 0 22 1
# 1 3 1
# 1 12 1
# 1 18 1