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50-2_2_423116 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_423116

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

25.175

UC volume (Å³)

635.542

avg. TD₁₀

978

Lattice Parameters

11.901

12.890

4.143

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603
VS T1	4.6.4.6.6.12_{52}

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_423116_bgbmin.cif
# energy = 0.858488
#FD = 25.18 T-atoms/1000 Angstroms^3

_cell_length_a           11.9010
_cell_length_b           12.8901
_cell_length_c           4.1429
_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 0.12302 0.00000 0.13722
O O_11_1 0.25000 0.00647 0.00000
O O_12_1 0.10359 0.06648 0.46272
O O_12_2 -0.04288 1.08999 0.05356
O O_12_3 -0.11416 0.40396 0.38464
Si Si2 0.00001 0.12908 0.41010
O O_22_1 0.02359 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.858488

_iza_sc_FrameworkDensity = 25.175417

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 20 11.900969320 12.890136209 4.142890666 0.123020088 0.000000443 0.137216785 0.000005180 0.129075921 0.410104074 0.006472507 0.103587973 0.066475339 0.462719442 -0.042882994 1.089992829 0.053564468 -0.114160132 0.403959485 0.384643769 0.023585069 0.858487640
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 15 1
# 0 16 1
# 1 12 1