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63_4_17586284 Dupes Run TOTOPOL

Structure Data

Name

63_4_17586284

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.130

UC volume (Å³)

3345.522

avg. TD₁₀

884

Lattice Parameters

13.947

28.381

8.452

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510
VS T1	4.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504
VS T2	4.4.6_{3}.8_{3}.6_{3}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.56	3.87	1.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_17586284_bgbmin.cif
# energy = 0.008020
#FD = 19.13 T-atoms/1000 Angstroms^3

_cell_length_a           13.9471
_cell_length_b           28.3812
_cell_length_c           8.4518
_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 0.23721 0.05248 0.06709
O O_11_1 0.24365 0.50000 0.00000
O O_11_2 0.20326 0.04945 0.25000
O O_12_1 0.33525 0.08280 0.05410
O O_13_1 0.15425 0.07786 -0.03667
Si Si2 0.11507 0.38155 0.07140
O O_22_1 0.14426 0.39658 0.25000
O O_22_2 0.00000 0.38425 0.05106
O O_24_1 0.34873 0.17168 -0.03678
Si Si3 0.38539 0.36929 0.06904
O O_33_1 0.36255 0.35417 0.25000
O O_33_2 0.50000 0.36795 0.03888
O O_34_1 0.16648 0.16746 0.05041
Si Si4 0.26548 0.19713 0.06605
O O_44_1 0.25000 0.25000 0.00000
O O_44_2 0.29790 0.19937 0.25000

_iza_sc_Energy_eV_TO2 = 0.008020

_iza_sc_FrameworkDensity = 19.130099

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 40 13.947074637 28.381243985 8.451780575 0.237208042 0.052484315 0.067091292 0.115073770 0.381554553 0.071401925 0.385386833 0.369285656 0.069042594 0.265476886 0.197132124 0.066051506 0.243652416 0.203260113 0.049452699 0.335248567 0.082796428 0.054097121 0.154253069 0.077863362 -0.036666116 0.144264521 0.396583346 0.384250591 0.051056070 0.348727563 0.171681773 -0.036781864 0.362546323 0.354169602 0.367950416 0.038875770 0.166482591 0.167464384 0.050410787 0.297897879 0.199365889 0.008020045
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 18 0
# 0 17 1
# 0 17 2
# 1 18 1
# 1 23 1
# 1 17 3
# 2 18 2
# 2 24 2
# 2 17 3
# 3 17 3
# 3 18 3