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50-2_2_431631 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_431631

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

29.432

UC volume (Å³)

543.632

avg. TD₁₀

1381

Lattice Parameters

8.257

8.750

7.524

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853
VS T1	4.6.6.6_{2}.6_{3}.10

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_431631_bgbmin.cif
# energy = 0.665563
#FD = 29.43 T-atoms/1000 Angstroms^3

_cell_length_a           8.2571
_cell_length_b           8.7503
_cell_length_c           7.5241
_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 0.07706 0.12632 0.14144
O O_11_1 0.10706 0.25000 0.00000
O O_11_2 0.00000 0.50000 0.00000
O O_12_1 -0.04414 0.25002 0.24998
O O_12_2 0.25014 0.42133 0.25002
Si Si2 0.07708 0.37373 0.35855
O O_22_1 0.10688 0.25000 0.50000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.665563

_iza_sc_FrameworkDensity = 29.431859

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 17 8.257089980 8.750305833 7.524056349 0.077062197 0.126316514 0.141441382 0.077077495 0.373730714 0.358549926 0.107060822 -0.044140832 0.250020227 0.249981696 0.250139905 0.421334107 0.250020548 0.106879512 0.665562527
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 6
# 0 11 0
# 0 15 0
# 0 0 1
# 0 3 1
# 1 12 1
# 1 18 1