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70-2_2_200671 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_200671

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

26.015

UC volume (Å³)

2460.128

avg. TD₁₀

1089

Lattice Parameters

15.923

12.443

12.417

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638
VS T1	4.6_{2}.6.6.6.6

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_70-2_2_200671_bgbmin.cif
# energy = 0.004653
#FD = 26.01 T-atoms/1000 Angstroms^3

_cell_length_a           15.9228
_cell_length_b           12.4433
_cell_length_c           12.4166
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_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 0.09322 0.00888 0.28450
O O_11_1 0.12500 0.12500 0.24277
O O_12_1 0.09363 -0.16552 0.74184
O O_12_2 0.15780 0.00751 0.83465
O O_12_3 -0.00045 -0.01127 0.23718
Si Si2 0.09424 -0.03500 0.74146
O O_22_1 0.12500 0.00761 0.62500

_iza_sc_Energy_eV_TO2 = 0.004653

_iza_sc_FrameworkDensity = 26.014885

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 15.922812873 12.443331890 12.416568354 0.093221106 0.008882381 0.284498894 0.094240574 -0.034997068 0.741455032 0.242767819 0.093632747 -0.165518185 0.741841077 0.157799286 0.007509738 0.834648487 -0.000448675 -0.011270918 0.237176284 0.007610896 0.004653131
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 4 1
# 0 9 1
# 0 15 1
# 1 9 1