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50-2_2_342742 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_342742

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

29.648

UC volume (Å³)

539.666

avg. TD₁₀

1381

Lattice Parameters

8.700

8.275

7.496

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_342742_bgbmin.cif
# energy = 0.716923
#FD = 29.65 T-atoms/1000 Angstroms^3

_cell_length_a           8.7003
_cell_length_b           8.2752
_cell_length_c           7.4957
_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 0.12701 0.42494 0.10735
O O_11_1 0.25000 0.54292 0.00000
O O_11_2 0.08227 0.25000 0.00000
O O_12_1 0.25023 0.39806 0.25006
O O_12_2 -0.00013 -0.00011 0.25018
Si Si2 0.12672 0.07489 0.39295
O O_22_1 0.25000 -0.04301 0.50000
O O_22_2 0.08215 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.716923

_iza_sc_FrameworkDensity = 29.648075

_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 19 8.700302020 8.275215656 7.495659227 0.127013374 0.424938015 0.107353931 0.126723589 0.074887955 0.392949897 0.542924158 0.082267530 0.250226109 0.398064358 0.250059604 -0.000128097 -0.000108187 0.250180379 -0.043009840 0.082154621 0.716923155
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 6
# 0 5 0
# 0 11 0
# 0 3 1
# 0 21 1
# 1 6 1
# 1 12 1