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63_4_24900285 Dupes Run TOTOPOL

Structure Data

Name

63_4_24900285

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

23.176

UC volume (Å³)

2761.459

avg. TD₁₀

868

Lattice Parameters

8.112

17.683

19.250

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499
VS T1	4.6.4.6.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.07	2.68	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_24900285_bgbmin.cif
# energy = 0.138207
#FD = 23.18 T-atoms/1000 Angstroms^3

_cell_length_a           8.1121
_cell_length_b           17.6833
_cell_length_c           19.2505
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16596 0.35642 0.17226
O O_11_1 0.16887 0.32504 0.25000
O O_11_2 0.00000 0.32624 0.13345
O O_12_1 0.16772 0.44489 0.17020
O O_13_1 0.33303 0.33227 0.13676
Si Si2 0.32185 0.50000 0.17108
O O_22_1 0.32856 0.53547 0.25000
O O_22_2 0.50000 0.46037 0.15568
O O_24_1 0.29181 0.56885 0.11290
Si Si3 0.31711 0.30066 0.06264
O O_33_1 0.50000 0.28558 0.03156
O O_34_1 0.22312 0.22037 0.08024
O O_34_2 0.21747 0.36464 0.01539
Si Si4 0.30406 0.13723 0.06889
O O_44_1 0.50000 0.13832 0.08861

_iza_sc_Energy_eV_TO2 = 0.138207

_iza_sc_FrameworkDensity = 23.176107

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 42 8.112087097 17.683342344 19.250522763 0.165961203 0.356421001 0.172261724 0.321854944 0.499999989 0.171078190 0.317112404 0.300663055 0.062644566 0.304063494 0.137229876 0.068887199 0.168871154 0.325039380 0.326242949 0.133451029 0.167718812 0.444885861 0.170198510 0.333028398 0.332269295 0.136758908 0.328563934 0.535468201 0.460372345 0.155681692 0.291808461 0.568854521 0.112903133 0.285577789 0.031555034 0.223123462 0.220365762 0.080244476 0.217471918 0.364642675 0.015391957 0.138321162 0.088611558 0.138206928
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 24 1
# 1 25 3
# 2 24 2
# 2 0 3
# 2 17 3
# 3 24 3