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70-2_2_281511 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_281511

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.295

UC volume (Å³)

2870.528

avg. TD₁₀

1118

Lattice Parameters

18.131

8.732

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 47 73 103 142 185 236 292 348 415 491 565 651
VS T1	4.8_{5}.4.8_{7}.8_{6}.8_{6}

Topological Spheres data

D_i	D_f	D_sf
3.62	2.50	1.81

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_70-2_2_281511_bgbmin.cif
# energy = 0.227613
#FD = 22.30 T-atoms/1000 Angstroms^3

_cell_length_a           18.1315
_cell_length_b           18.1309
_cell_length_c           8.7319
_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 0.07420 -0.04825 0.01768
O O_11_1 0.12500 0.00113 0.12500
O O_11_2 0.00000 0.00000 1.00000
O O_12_1 0.12357 -0.05299 -0.14195
O O_12_2 0.05299 -0.12643 0.10805
Si Si2 0.04824 -0.07420 0.48231
O O_22_1 -0.00114 -0.12500 0.37500
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.227613

_iza_sc_FrameworkDensity = 22.295349

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 73 103 142 185 236 292 348 415 491 565 651 
1 4 10 24 47 73 103 142 185 236 292 348 415 491 565 651

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{7}.8_{6}.8_{6}
4.8_{5}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 17 18.131536547 18.130938697 8.731940958 0.074201599 -0.048245885 0.017675488 0.048243667 -0.074202261 0.482307723 0.001127298 0.123573451 -0.052989223 -0.141954938 0.052991612 -0.126425913 0.108050605 -0.001139116 0.227612979
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 6
# 0 8 0
# 0 14 0
# 0 8 1
# 0 10 1
# 1 10 1
# 1 15 1