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70-2_2_367470 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_367470

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

32.936

UC volume (Å³)

1943.146

avg. TD₁₀

701

Lattice Parameters

16.997

17.032

6.712

90.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412
VS T1	4.6_{2}.4.6_{2}.4.14_{110}

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_367470_bgbmin.cif
# energy = 0.709317
#FD = 32.94 T-atoms/1000 Angstroms^3

_cell_length_a           16.9965
_cell_length_b           17.0321
_cell_length_c           6.7124
_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 0.10057 -0.00082 0.37788
O O_11_1 0.12500 -0.01458 0.62500
O O_12_1 0.01755 0.04367 0.34763
O O_12_2 0.17252 0.06154 0.29515
O O_12_3 -0.06630 0.07599 0.76689
Si Si2 0.01794 0.12499 0.41876
O O_22_1 0.05422 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.709317

_iza_sc_FrameworkDensity = 32.935994

_iza_sc_avgTD10 = 700.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412 
1 4 9 16 26 42 68 90 110 144 190 222 252 306 370 412

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.14_{110}
4.6_{2}.4.6_{2}.4.14_{110}

#MMJT_TO_anneal_parms 20 16.996546162 17.032131557 6.712426120 0.100567342 -0.000823113 0.377879133 0.017936305 0.124993018 0.418759126 -0.014581621 0.017554311 0.043671410 0.347626532 0.172521598 0.061535655 0.295148738 -0.066304665 0.075990912 0.766887929 0.054217502 0.709317382
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 20 1
# 1 13 1