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63_4_25061465 Dupes Run TOTOPOL

Structure Data

Name

63_4_25061465

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

24.313

UC volume (Å³)

2632.389

avg. TD₁₀

868

Lattice Parameters

9.465

19.610

14.182

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
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_63_4_25061465_bgbmin.cif
# energy = 0.860316
#FD = 24.31 T-atoms/1000 Angstroms^3

_cell_length_a           9.4651
_cell_length_b           19.6103
_cell_length_c           14.1821
_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 0.17361 0.45878 0.14155
O O_11_1 0.20073 0.42773 0.25000
O O_11_2 0.00000 0.47044 0.12566
O O_12_1 0.25467 0.08377 -0.05064
O O_13_1 0.24073 0.03006 0.13618
Si Si2 0.14221 0.13726 0.00001
O O_22_1 0.00000 0.11365 -0.05374
O O_24_1 0.12834 0.22216 -0.00315
O O_24_2 0.23915 0.17437 -0.07768
Si Si3 0.17655 0.10678 0.14329
O O_33_1 0.18504 0.12635 0.25000
O O_33_2 0.00000 0.11376 0.12092
O O_34_1 0.29828 0.16030 0.10087
Si Si4 0.14514 0.30474 0.00000
O O_44_1 0.00000 0.33923 0.03073

_iza_sc_Energy_eV_TO2 = 0.860316

_iza_sc_FrameworkDensity = 24.312542

_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 9.465075157 19.610323440 14.182107542 0.173610090 0.458779063 0.141553443 0.142210957 0.137256949 0.000007435 0.176545667 0.106781364 0.143286953 0.145139966 0.304740954 0.000000400 0.200727333 0.427728732 0.470444418 0.125656348 0.254665015 0.083769338 -0.050637734 0.240727301 0.030060495 0.136184069 0.113653992 -0.053735181 0.128344772 0.222155326 -0.003154316 0.239147441 0.174372274 -0.077676892 0.185042800 0.126352259 0.113764088 0.120921758 0.298279895 0.160300174 0.100869745 0.339228054 0.030729164 0.860315836
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 17 1
# 0 25 2
# 1 23 1
# 1 0 3
# 1 17 3
# 2 18 2
# 2 23 2
# 2 17 3
# 3 23 3