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70-2_2_197512 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_197512

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

31.557

UC volume (Å³)

2028.071

avg. TD₁₀

701

Lattice Parameters

18.073

6.591

17.025

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_197512_bgbmin.cif
# energy = 0.353095
#FD = 31.56 T-atoms/1000 Angstroms^3

_cell_length_a           18.0735
_cell_length_b           6.5910
_cell_length_c           17.0251
_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 0.10135 -0.07762 0.73389
O O_11_1 0.12500 0.12500 0.69541
O O_12_1 0.04433 -0.21118 0.67650
O O_12_2 0.18579 -0.15644 0.72826
O O_12_3 -0.06584 -0.00313 0.18268
Si Si2 0.00680 -0.11595 0.59656
O O_22_1 -0.01091 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.353095

_iza_sc_FrameworkDensity = 31.557214

_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 18.073530548 6.590964455 17.025087602 0.101353417 -0.077616251 0.733889204 0.006802406 -0.115945786 0.596563266 0.695410931 0.044333100 -0.211181721 0.676500314 0.185788277 -0.156438053 0.728257025 -0.065843812 -0.003128678 0.182684593 -0.010910439 0.353095197
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 9 1
# 0 17 1
# 1 13 1