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50-2_2_350735 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_350735

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

33.333

UC volume (Å³)

479.995

avg. TD₁₀

1842

Lattice Parameters

20.600

5.957

3.912

90.000

Topological Data

CS and VS

CS T1	1 4 12 30 65 116 177 237 315 409 507 610 725 851 993 1146
VS T1	6.6.6.6.6_{2}.8
CS T2	1 4 12 30 63 107 163 234 311 394 489 599 723 851 987 1132
VS T2	6.6.6.6.6_{2}.8_{2}

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_350735_bgbmin.cif
# energy = 0.826571
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           20.5996
_cell_length_b           5.9571
_cell_length_c           3.9115
_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 0.18396 0.50206 0.26033
O O_11_1 0.25000 0.51005 0.00000
O O_11_2 0.19129 0.25000 0.50000
O O_11_3 0.18403 0.75000 0.50000
O O_12_1 0.11595 -0.01399 0.00142
Si Si2 0.05111 0.09727 0.22154
O O_22_1 0.00604 0.25000 0.00000
O O_22_2 0.07753 0.25000 0.50000
O O_22_3 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.826571

_iza_sc_FrameworkDensity = 33.333327

_iza_sc_avgTD10 = 1840.500

loop_
_iza_sc_CoordinationSequence
1 4 12 30 65 116 177 237 315 409 507 610 725 851 993 1146 
1 4 12 30 63 107 163 234 311 394 489 599 723 851 987 1132

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8
6.6.6.6.6_{2}.8_{2}

#MMJT_TO_anneal_parms 17 20.599564860 5.957107087 3.911540840 0.183959441 0.502057618 0.260325404 0.051113299 0.097269954 0.221535731 0.510045731 0.191289369 0.184029280 0.115950923 -0.013988805 0.001416440 0.006040321 0.077526572 0.826571273
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 7
# 0 5 0
# 0 12 0
# 0 14 0
# 0 11 1
# 1 11 1
# 1 12 1
# 1 16 1