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116_2_186334 Dupes Run TOTOPOL

Structure Data

Name

116_2_186334

Type Code

EDI

Spacegroup

116

P -4 c 2

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

19.816

UC volume (Å³)

504.625

avg. TD₁₀

787

Lattice Parameters

7.384

9.256

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T1	4.8_{3}.4.8_{3}.4_{2}.8_{4}
CS T2	1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450
VS T2	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

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 1.009

data_116_2_186334_bgbmin.cif
# energy = 0.942868
#FD = 19.82 T-atoms/1000 Angstroms^3

_cell_length_a           7.3838
_cell_length_b           7.3838
_cell_length_c           9.2557
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21903 0.50034 0.25000
O O_11_1 0.00000 0.50000 0.24997
O O_11_2 0.30682 0.30682 0.25000
O O_11_3 0.30565 0.69435 0.25000
O O_12_1 0.49992 0.30664 0.08642
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.942868

_iza_sc_FrameworkDensity = 19.816364

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 11 7.383845761 9.255732340 0.219029517 0.500339924 0.249999710 0.249973859 0.306823196 0.694351431 0.499919863 0.306635948 0.086420685 0.942867614
# Graph Descriptor
# 116
# 2
# 0 8 
# 4
# 0 4 0
# 0 17 0
# 0 24 0
# 0 17 1