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55_4_1486568 Dupes Run TOTOPOL

Structure Data

Name

55_4_1486568

Type Code

n/a

Spacegroup

P b a m

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

23.432

UC volume (Å³)

1365.633

avg. TD₁₀

709

Lattice Parameters

14.490

5.169

18.232

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408
VS T1	4.4.4.4.12_{2}.0
CS T2	1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416
VS T2	4.6.4.6.6.12_{2}

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 1.014

data_55_4_1486568_bgbmin.cif
# energy = 0.428874
#FD = 23.43 T-atoms/1000 Angstroms^3

_cell_length_a           14.4897
_cell_length_b           5.1694
_cell_length_c           18.2320
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06032 0.25252 0.07166
O O_11_1 0.50000 0.50000 0.06845
O O_11_2 0.50000 0.00000 0.06658
O O_11_3 0.13342 0.25707 0.00000
O O_12_1 0.08229 0.27805 0.15730
Si Si2 0.00000 0.24687 0.22770
O O_22_1 0.50000 0.50000 0.27836
O O_22_2 0.50000 0.00000 0.27878
O O_23_1 -0.11049 0.16773 0.20966
Si Si3 0.18902 0.00000 0.26317
O O_33_1 0.21901 0.31008 0.25189
O O_34_1 0.34681 0.46937 0.34824
Si Si4 0.30382 0.39320 0.42648
O O_44_1 0.36485 0.46568 0.50000
O O_44_2 0.21366 0.57867 0.42632

_iza_sc_Energy_eV_TO2 = 0.428874

_iza_sc_FrameworkDensity = 23.432359

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 38 14.489714359 5.169403114 18.231976032 0.060323218 0.252520312 0.071660719 0.000000016 0.246867096 0.227698504 0.189021906 0.000000041 0.263173929 0.303815430 0.393204034 0.426483654 0.068451963 0.066575829 0.133417194 0.257070712 0.082292707 0.278048824 0.157300500 0.278359414 0.278783430 -0.110492307 0.167734309 0.209656551 0.219014002 0.310077642 0.251890740 0.346806932 0.469373015 0.348240204 0.364845287 0.465678618 0.213661701 0.578668922 0.426317124 0.428874113
# Graph Descriptor
# 55
# 4
# 0 0 0 0 
# 11
# 0 1 0
# 0 2 0
# 0 21 0
# 0 0 1
# 1 1 1
# 1 2 1
# 1 1 2
# 2 25 2
# 2 26 3
# 3 22 3
# 3 25 3