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70-2_2_197192 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_197192

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

33.333

UC volume (Å³)

1920.036

avg. TD₁₀

1602

Lattice Parameters

19.686

13.775

7.080

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 57 98 147 204 266 352 439 527 656 756 875 1043
VS T1	4.6.6.6.8.8
CS T2	1 4 11 27 60 98 143 205 268 347 433 544 635 761 886 1027
VS T2	4.6.6.6.8.8_{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_197192_bgbmin.cif
# energy = 0.965181
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           19.6861
_cell_length_b           13.7752
_cell_length_c           7.0803
_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 0.10453 0.01870 0.36520
O O_11_1 0.12500 0.12500 0.43908
O O_12_1 0.07141 -0.03194 0.54833
O O_12_2 0.17042 -0.04934 0.25012
O O_12_3 -0.03414 -0.06357 0.72942
Si Si2 0.02962 -0.11807 0.61062
O O_22_1 0.01225 -0.12500 0.37500

_iza_sc_Energy_eV_TO2 = 0.965181

_iza_sc_FrameworkDensity = 33.332558

_iza_sc_avgTD10 = 1601.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 60 98 143 205 268 347 433 544 635 761 886 1027 
1 4 11 27 57 98 147 204 266 352 439 527 656 756 875 1043

loop_
_iza_sc_VertexSymbols
4.6.6.6.8.8_{2}
4.6.6.6.8.8

#MMJT_TO_anneal_parms 20 19.686062121 13.775196795 7.080348959 0.104525308 0.018695324 0.365204676 0.029623149 -0.118072781 0.610620920 0.439083036 0.071408617 -0.031944149 0.548328088 0.170424075 -0.049337321 0.250118983 -0.034141280 -0.063567791 0.729419407 0.012246006 0.965180744
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 4 1
# 0 15 1
# 1 10 1