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229_5_112021 Dupes Run TOTOPOL

Structure Data

Name

229_5_112021

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

2.988

UC volume (Å³)

160668.898

avg. TD₁₀

171

Lattice Parameters

54.364

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 15 18 21 21 20 24 30 33 37 45 54 58
VS T1	3.4.4.6.4.0
CS T2	1 4 8 10 11 16 21 22 24 27 28 28 30 37 48 59
VS T2	4.4.4.6.4.0
CS T3	1 4 8 14 19 20 20 19 19 22 29 39 48 54 55 53
VS T3	3.8.4.8.4.0
CS T4	1 4 7 9 11 13 18 26 30 28 25 25 28 33 42 57
VS T4	4.4.4.4.4.0
CS T5	1 4 7 10 15 19 19 18 18 20 26 33 39 46 53 56
VS T5	3.4.4.6.4.8

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_112021_bgbmin.cif
# energy = 0.574929
#FD = 2.99 T-atoms/1000 Angstroms^3

_cell_length_a           54.3639
_cell_length_b           54.3639
_cell_length_c           54.3639
_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 0.47010 0.27667 0.02765
O O_11_1 0.46039 0.25000 0.03961
O O_11_2 0.45978 0.27732 0.00000
O O_11_3 0.47399 0.22403 0.00000
O O_12_1 0.46104 0.30416 0.04074
Si Si2 0.47152 0.33095 0.02843
O O_22_1 0.47321 0.32603 0.00000
O O_22_2 0.46183 0.16585 0.00000
O O_23_1 0.45368 0.35718 0.03316
Si Si3 0.46720 0.38534 0.03280
O O_33_1 0.47042 0.12058 0.00000
O O_34_1 0.45592 0.41019 0.02292
O O_35_1 0.46583 0.40005 0.06051
Si Si4 0.47574 0.06762 0.02423
O O_44_1 0.47626 0.07852 0.00000
O O_44_2 0.47770 0.44749 0.00000
O O_45_1 0.45225 0.05493 0.02321
Si Si5 0.42918 0.07037 0.02833
O O_55_1 0.41637 0.06931 0.00000
O O_55_2 0.41838 0.05305 0.05305

_iza_sc_Energy_eV_TO2 = 0.574929

_iza_sc_FrameworkDensity = 2.987506

_iza_sc_avgTD10 = 169.600

loop_
_iza_sc_CoordinationSequence
1 4 7 9 11 13 18 26 30 28 25 25 28 33 42 57 
1 4 8 10 11 16 21 22 24 27 28 28 30 37 48 59 
1 4 7 11 15 18 21 21 20 24 30 33 37 45 54 58 
1 4 7 10 15 19 19 18 18 20 26 33 39 46 53 56 
1 4 8 14 19 20 20 19 19 22 29 39 48 54 55 53

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.6.4.0
3.4.4.6.4.0
3.4.4.6.4.8
3.8.4.8.4.0

#MMJT_TO_anneal_parms 50 54.363929432 0.470097433 0.276673641 0.027653528 0.471521111 0.330945734 0.028430020 0.467196620 0.385342324 0.032802278 0.475735319 0.067624030 0.024234870 0.429179192 0.070369146 0.028333876 0.039614113 0.459778155 0.277316349 0.473986006 0.224027117 0.461035950 0.304163573 0.040740258 0.473206336 0.326025924 0.461827170 0.165853463 0.453682361 0.357179006 0.033157412 0.470423549 0.120583057 0.455919611 0.410194318 0.022917879 0.465833539 0.400053765 0.060510872 0.476262855 0.078521885 0.477700079 0.447491981 0.452245248 0.054928719 0.023208022 0.416369947 0.069307375 0.418383109 0.053052704 0.574929026
# 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 0 2
# 2 57 2
# 2 48 3
# 2 48 4
# 3 53 3
# 3 57 3
# 3 0 4
# 4 53 4
# 4 84 4