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70-2_2_438434 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_438434

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

33.333

UC volume (Å³)

1440.019

avg. TD₁₀

1883

Lattice Parameters

24.694

8.775

6.646

90.000

Topological Data

CS and VS

CS T1	1 4 12 31 66 117 172 240 316 404 508 616 736 876 1010 1162
VS T1	6.8_{3}.6_{2}.6_{2}.8_{2}.8_{2}
CS T2	1 4 12 31 68 119 176 239 321 409 508 620 743 871 1020 1174
VS T2	6.6.6.6_{2}.8_{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_70-2_2_438434_bgbmin.cif
# energy = 0.773697
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           24.6943
_cell_length_b           8.7748
_cell_length_c           6.6456
_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 0.04787 0.08024 0.84434
O O_11_1 0.01900 0.12500 0.62500
O O_11_2 0.00000 0.00000 1.00000
O O_12_1 0.08546 -0.20633 0.03123
O O_12_2 0.08422 0.22431 0.96814
Si Si2 0.12500 -0.07398 0.12500

_iza_sc_Energy_eV_TO2 = 0.773697

_iza_sc_FrameworkDensity = 33.333124

_iza_sc_avgTD10 = 1882.333

loop_
_iza_sc_CoordinationSequence
1 4 12 31 68 119 176 239 321 409 508 620 743 871 1020 1174 
1 4 12 31 66 117 172 240 316 404 508 616 736 876 1010 1162

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.8_{2}.8_{2}
6.8_{3}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 24.694297130 8.774807663 6.645550251 0.047874936 0.080237323 0.844338348 -0.073979745 0.018999530 0.085458274 -0.206331339 0.031234873 0.084220335 0.224305007 0.968139028 0.773696580
# Graph Descriptor
# 70-2
# 2
# 0 2 
# 4
# 0 13 0
# 0 16 0
# 0 3 1
# 0 6 1