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116_2_192430 Dupes Run TOTOPOL

Structure Data

Name

116_2_192430

Type Code

EDI

Spacegroup

116

P -4 c 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.153

UC volume (Å³)

619.100

avg. TD₁₀

787

Lattice Parameters

6.947

12.830

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
5.66	3.38	3.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_192430_bgbmin.cif
# energy = 0.011557
#FD = 16.15 T-atoms/1000 Angstroms^3

_cell_length_a           6.9466
_cell_length_b           6.9466
_cell_length_c           12.8297
_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 0.50000 0.23256 0.05955
O O_11_1 0.50000 1.00000 0.05912
O O_11_2 0.30949 0.30949 0.00000
O O_12_1 0.50000 0.30807 0.17826
Si Si2 0.50000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.011557

_iza_sc_FrameworkDensity = 16.152563

_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 12 6.946592676 12.829652134 0.499999910 0.232559658 0.059547529 0.059123830 0.309494018 0.309494821 0.000000838 0.499998522 0.308070105 0.178264842 0.011557447
# Graph Descriptor
# 116
# 2
# 0 14 
# 3
# 0 6 0
# 0 10 0
# 0 0 1