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50-2_2_340449 Dupes Run TOTOPOL

Structure Data

Name

50-2_2_340449

Type Code

n/a

Spacegroup

P b a n

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

30.279

UC volume (Å³)

528.408

avg. TD₁₀

1381

Lattice Parameters

8.262

8.633

7.409

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_340449_bgbmin.cif
# energy = 0.627347
#FD = 30.28 T-atoms/1000 Angstroms^3

_cell_length_a           8.2621
_cell_length_b           8.6325
_cell_length_c           7.4087
_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 0.07763 0.36898 0.11192
O O_11_1 0.25000 0.41624 0.00000
O O_11_2 -0.04250 0.25000 0.00000
O O_12_1 0.10661 0.24969 0.25004
O O_12_2 0.00016 0.49982 0.25000
Si Si2 0.07751 0.13061 0.38816
O O_22_1 0.25000 0.08324 0.50000
O O_22_2 -0.04234 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.627347

_iza_sc_FrameworkDensity = 30.279489

_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 8.262087108 8.632508819 7.408744993 0.077625547 0.368975573 0.111917113 0.077508652 0.130607278 0.388160347 0.416242585 -0.042495808 0.106605748 0.249688660 0.250035337 0.000158919 0.499824430 0.250003758 0.083240418 -0.042344520 0.627347356
# Graph Descriptor
# 50-2
# 2
# 0 0 
# 6
# 0 5 0
# 0 11 0
# 0 0 1
# 0 21 1
# 1 6 1
# 1 12 1