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50-2_2_423152 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_423152

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

24.696

UC volume (Å³)

647.877

avg. TD₁₀

978

Lattice Parameters

11.259

12.639

4.553

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_423152_bgbmin.cif
# energy = 0.316295
#FD = 24.70 T-atoms/1000 Angstroms^3

_cell_length_a           11.2591
_cell_length_b           12.6392
_cell_length_c           4.5527
_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 0.12599 0.57233 0.19224
O O_11_1 0.25000 0.56630 0.00000
O O_12_1 0.08420 0.45671 0.32436
O O_12_2 0.02946 0.64396 0.01131
O O_12_3 0.12830 -0.13294 0.49996
Si Si2 0.00000 0.35357 0.33482
O O_22_1 0.06354 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.316295

_iza_sc_FrameworkDensity = 24.695916

_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 11.259095419 12.639169824 4.552739418 0.125994397 0.572326094 0.192235924 0.000000016 0.353568390 0.334824478 0.566296954 0.084199730 0.456712487 0.324363591 0.029458639 0.643963273 0.011311984 0.128297949 -0.132941954 0.499959885 0.063536739 0.316294685
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 17 1
# 0 18 1
# 1 12 1