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126_2_120577 Dupes Run TOTOPOL

Structure Data

Name

126_2_120577

Type Code

n/a

Spacegroup

126

P 4/n n c:1

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

18.179

UC volume (Å³)

1760.301

avg. TD₁₀

916

Lattice Parameters

14.311

8.595

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
5.20	4.17	2.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_120577_bgbmin.cif
# energy = 0.031161
#FD = 18.18 T-atoms/1000 Angstroms^3

_cell_length_a           14.3111
_cell_length_b           14.3111
_cell_length_c           8.5949
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n n c:1'
_symmetry_Int_Tables_number 126

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10557 0.25468 0.06272
O O_11_1 0.24079 0.00000 0.00000
O O_11_2 0.16967 0.16967 0.00000
O O_12_1 0.14680 0.35322 0.00006
O O_12_2 0.39447 0.24541 0.24999
Si Si2 0.39444 0.24533 0.06270
O O_22_1 0.25922 0.50000 0.00000
O O_22_2 0.33037 0.33037 0.00000

_iza_sc_Energy_eV_TO2 = 0.031161

_iza_sc_FrameworkDensity = 18.178534

_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 18 14.311131666 8.594946084 0.105569964 0.254675207 0.062717995 0.394444505 0.245333372 0.062699260 0.240790732 0.169665230 0.146804196 0.353221201 0.000057018 0.394467085 0.245413883 0.249985401 0.259218747 0.330371066 0.031161015
# Graph Descriptor
# 126
# 2
# 0 0 
# 6
# 0 9 0
# 0 13 0
# 0 13 1
# 0 18 1
# 1 10 1
# 1 13 1