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61_3_13937549 Dupes Run TOTOPOL

Structure Data

Name

61_3_13937549

Type Code

BIK

Spacegroup

P b c a

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

22.008

UC volume (Å³)

1090.481

avg. TD₁₀

1053

Lattice Parameters

14.775

15.169

4.865

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602
VS T1	5.5.5.5.6.8_{2}
CS T2	1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620
VS T2	5_{2}.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
3.50	2.88	1.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_61_3_13937549_bgbmin.cif
# energy = 0.128954
#FD = 22.01 T-atoms/1000 Angstroms^3

_cell_length_a           14.7755
_cell_length_b           15.1687
_cell_length_c           4.8655
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_Int_Tables_number 61

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22801 0.05835 0.31954
O O_11_1 0.28180 0.01464 0.06204
O O_12_1 0.12816 0.08967 0.22380
O O_13_1 0.28137 0.35493 -0.07096
Si Si2 0.02254 0.06265 0.23795
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.50000
O O_23_1 -0.04322 0.35641 0.65445
Si Si3 0.37491 0.30412 0.00000
O O_33_1 0.37987 0.21020 -0.16568

_iza_sc_Energy_eV_TO2 = 0.128954

_iza_sc_FrameworkDensity = 22.008422

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 14.775535560 15.168712035 4.865532840 0.228010663 0.058346221 0.319538493 0.022535451 0.062650785 0.237947631 0.374912628 0.304123828 0.000000246 0.281803341 0.014642358 0.062042777 0.128158311 0.089666427 0.223800918 0.281374586 0.354929086 -0.070962422 -0.043215932 0.356412827 0.654450063 0.379874126 0.210202067 -0.165678440 0.128954201
# Graph Descriptor
# 61
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 23 2
# 1 13 1
# 1 14 1
# 1 11 2
# 2 23 2