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229_5_8032511 Dupes Run TOTOPOL

Structure Data

Name

229_5_8032511

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

2.763

UC volume (Å³)

156338.202

avg. TD₁₀

161

Lattice Parameters

53.871

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 13 14 16 21 24 23 26 34 39 42 48 55
VS T1	3.4.4.16.4.0
CS T2	1 4 7 10 11 14 17 19 23 26 29 31 36 42 46 52
VS T2	3.4.4.6.4.0
CS T3	1 4 7 10 12 12 14 20 26 28 30 32 32 34 44 58
VS T3	4.4.4.4.4.0
CS T4	1 4 8 10 11 13 16 20 24 28 30 31 33 38 46 55
VS T4	4.4.4.6.4.0
CS T5	1 4 7 9 11 14 18 20 21 23 26 30 36 44 49 52
VS T5	3.4.4.6.4.16

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_229_5_8032511_bgbmin.cif
# energy = 0.333441
#FD = 2.76 T-atoms/1000 Angstroms^3

_cell_length_a           53.8710
_cell_length_b           53.8710
_cell_length_c           53.8710
_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 0.47337 0.40330 0.02663
O O_11_1 0.47107 0.39555 0.00000
O O_11_2 0.46949 0.08074 0.00000
O O_12_1 0.44737 0.41329 0.03557
O O_13_1 0.47673 0.37859 0.04377
Si Si2 0.42665 0.39054 0.02948
O O_22_1 0.42266 0.38912 0.00000
O O_22_2 0.39946 0.39946 0.04129
O O_23_1 0.46388 0.13765 0.06175
Si Si3 0.46773 0.14697 0.03227
O O_33_1 0.47207 0.35009 0.00000
O O_34_1 0.47007 0.32605 0.04555
Si Si4 0.47110 0.30105 0.02797
O O_44_1 0.45871 0.30426 0.00000
O O_44_2 0.47601 0.20371 0.00000
O O_45_1 0.46017 0.27565 0.04169
Si Si5 0.47060 0.25000 0.02940
O O_55_1 0.46551 0.25213 0.00000

_iza_sc_Energy_eV_TO2 = 0.333441

_iza_sc_FrameworkDensity = 2.763234

_iza_sc_avgTD10 = 160.222

loop_
_iza_sc_CoordinationSequence
1 4 7 9 11 14 18 20 21 23 26 30 36 44 49 52 
1 4 7 10 13 14 16 21 24 23 26 34 39 42 48 55 
1 4 7 10 11 14 17 19 23 26 29 31 36 42 46 52 
1 4 8 10 11 13 16 20 24 28 30 31 33 38 46 55 
1 4 7 10 12 12 14 20 26 28 30 32 32 34 44 58

loop_
_iza_sc_VertexSymbols
3.4.4.6.4.16
3.4.4.16.4.0
3.4.4.6.4.0
4.4.4.6.4.0
4.4.4.4.4.0

#MMJT_TO_anneal_parms 45 53.871037935 0.473368009 0.403302421 0.026631833 0.426650858 0.390535107 0.029476662 0.467728193 0.146966683 0.032270109 0.471097216 0.301053329 0.027970961 0.029395043 0.471065220 0.395550983 0.469493900 0.080744195 0.447366916 0.413286125 0.035568873 0.476726694 0.378588578 0.043766403 0.422655925 0.389115487 0.399463213 0.041289944 0.463883417 0.137654527 0.061746996 0.472066033 0.350093442 0.470066973 0.326052685 0.045551255 0.458712075 0.304256326 0.476011316 0.203708709 0.460169831 0.275654082 0.041685110 0.465507989 0.252130292 0.333441111
# Graph Descriptor
# 229
# 5
# 0 0 0 0 5 
# 13
# 0 53 0
# 0 57 0
# 0 0 1
# 0 48 2
# 1 53 1
# 1 76 1
# 1 48 2
# 2 57 2
# 2 48 3
# 3 53 3
# 3 57 3
# 3 0 4
# 4 53 4