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50-2_2_423212 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_423212

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

30.565

UC volume (Å³)

523.480

avg. TD₁₀

1200

Lattice Parameters

8.269

8.602

7.360

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_423212_bgbmin.cif
# energy = 0.893820
#FD = 30.56 T-atoms/1000 Angstroms^3

_cell_length_a           8.2687
_cell_length_b           8.6016
_cell_length_c           7.3601
_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 0.10072 0.67142 0.15484
O O_11_1 0.25000 0.61559 0.00000
O O_12_1 0.11265 -0.17660 0.30241
O O_12_2 0.36062 -0.01898 0.25715
O O_12_3 -0.09185 0.62300 0.15240
Si Si2 0.18075 0.00654 0.30848
O O_22_1 0.25000 0.08024 0.50000

_iza_sc_Energy_eV_TO2 = 0.893820

_iza_sc_FrameworkDensity = 30.564833

_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 8.268717534 8.601559216 7.360081395 0.100716062 0.671423284 0.154837199 0.180745814 0.006544455 0.308480569 0.615594740 0.112652197 -0.176598029 0.302406779 0.360621775 -0.018983479 0.257149229 -0.091854491 0.622997051 0.152400824 0.080242412 0.893820484
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 1 1
# 0 3 1
# 0 21 1
# 1 6 1