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116_2_171829 Dupes Run TOTOPOL

Structure Data

Name

116_2_171829

Type Code

n/a

Spacegroup

116

P -4 c 2

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

17.990

UC volume (Å³)

889.368

avg. TD₁₀

916

Lattice Parameters

10.176

8.589

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526
VS T1	4.6_{2}.6.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
5.11	3.83	2.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_171829_bgbmin.cif
# energy = 0.036079
#FD = 17.99 T-atoms/1000 Angstroms^3

_cell_length_a           10.1760
_cell_length_b           10.1760
_cell_length_c           8.5887
_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 0.35685 0.14515 0.18741
O O_11_1 0.24803 0.24803 0.25000
O O_12_1 0.14507 0.64315 0.00001
O O_12_2 0.50000 0.18922 0.24995
O O_12_3 0.32064 0.00000 0.24994
Si Si2 0.14515 0.64315 0.18742
O O_22_1 0.24795 0.75205 0.25000

_iza_sc_Energy_eV_TO2 = 0.036079

_iza_sc_FrameworkDensity = 17.990337

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 19 10.176012582 8.588660172 0.356851315 0.145148081 0.187412304 0.145150641 0.643148532 0.187419954 0.248031312 0.145073476 0.643145838 0.000011000 0.499997348 0.189217786 0.249950783 0.320642032 0.000003734 0.249936038 0.752045892 0.036079326
# Graph Descriptor
# 116
# 2
# 0 0 
# 5
# 0 17 0
# 0 15 1
# 0 17 1
# 0 23 1
# 1 24 1