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229_5_118518 Dupes Run TOTOPOL

Structure Data

Name

229_5_118518

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

2.254

UC volume (Å³)

213001.860

avg. TD₁₀

128

Lattice Parameters

59.721

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 11 10 12 15 17 20 24 29 33 32 31 35
VS T1	4.4.4.24_{16}.4.0
CS T2	1 4 7 8 9 11 13 16 18 18 21 26 29 32 35 39
VS T2	3.4.4.24_{8}.4.24_{8}
CS T3	1 4 6 6 8 12 15 16 17 19 20 22 26 31 39 45
VS T3	3.4.4.4.4.24_{8}
CS T4	1 4 7 9 12 14 12 10 13 20 27 31 33 35 34 30
VS T4	4.4.4.4.4.0

Topological Spheres data

D_i	D_f	D_sf
53.87	30.91	30.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_118518_bgbmin.cif
# energy = 0.176502
#FD = 2.25 T-atoms/1000 Angstroms^3

_cell_length_a           59.7211
_cell_length_b           59.7211
_cell_length_c           59.7211
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47293 0.22705 0.02542
O O_11_1 0.46312 0.25000 0.03688
O O_11_2 0.46375 0.22620 0.00000
O O_11_3 0.47505 0.27175 0.00000
O O_12_1 0.46533 0.20360 0.03800
Si Si2 0.47300 0.17998 0.02547
O O_22_1 0.46406 0.18043 0.00000
O O_22_2 0.47461 0.32172 0.00000
O O_23_1 0.46280 0.34224 0.03735
Si Si3 0.44674 0.36194 0.02775
O O_33_1 0.44755 0.36130 0.00000
O O_34_1 0.45518 0.38805 0.03748
O O_35_1 0.42070 0.35545 0.03712
Si Si4 0.43976 0.40698 0.02444
O O_44_1 0.45017 0.41359 0.00000
O O_44_2 0.42930 0.42930 0.03757
O O_45_1 0.42012 0.39131 0.02077
Si Si5 0.40377 0.37194 0.02429
O O_55_1 0.39671 0.36180 0.00000
O O_55_2 0.38182 0.38182 0.03777

_iza_sc_Energy_eV_TO2 = 0.176502

_iza_sc_FrameworkDensity = 2.253506

_iza_sc_avgTD10 = 127.200

loop_
_iza_sc_CoordinationSequence
1 4 7 9 12 14 12 10 13 20 27 31 33 35 34 30 
1 4 8 11 11 10 12 15 17 20 24 29 33 32 31 35 
1 4 7 8 9 11 13 16 18 18 21 26 29 32 35 39 
1 4 6 6 8 12 15 16 17 19 20 22 26 31 39 45 
1 4 6 6 8 12 15 16 17 19 20 22 26 31 39 45

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.24_{16}.4.0
3.4.4.24_{8}.4.24_{8}
3.4.4.4.4.24_{8}
3.4.4.4.4.24_{8}

#MMJT_TO_anneal_parms 50 59.721061129 0.472925251 0.227052691 0.025415459 0.473001739 0.179984697 0.025474340 0.446742168 0.361943118 0.027753918 0.439764625 0.406982530 0.024437837 0.403774981 0.371936921 0.024294578 0.036878140 0.463753691 0.226198197 0.475049152 0.271751033 0.465331212 0.203598234 0.037997130 0.464058664 0.180429157 0.474607471 0.321719278 0.462798181 0.342239577 0.037348601 0.447547204 0.361303619 0.455176216 0.388048073 0.037480337 0.420699844 0.355445843 0.037122490 0.450171130 0.413591039 0.429303673 0.037571391 0.420120668 0.391313643 0.020772998 0.396709330 0.361802355 0.381824343 0.037767167 0.176501541
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 53 0
# 0 57 0
# 0 0 1
# 1 53 1
# 1 57 1
# 1 48 2
# 2 53 2
# 2 0 3
# 2 0 4
# 3 53 3
# 3 76 3
# 3 0 4
# 4 53 4
# 4 76 4