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139_4_152643 Dupes Run TOTOPOL

Structure Data

Name

139_4_152643

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

21.838

UC volume (Å³)

3297.057

avg. TD₁₀

690

Lattice Parameters

16.797

11.686

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393
VS T1	4.6.4.6.6.12
CS T2	1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378
VS T2	4.4.4.4.12.16_{2}

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_139_4_152643_bgbmin.cif
# energy = 0.841211
#FD = 21.84 T-atoms/1000 Angstroms^3

_cell_length_a           16.7968
_cell_length_b           16.7968
_cell_length_c           11.6862
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19451 0.42538 0.25000
O O_11_1 0.14774 0.35226 0.25000
O O_11_2 0.16272 0.50000 0.18704
O O_13_1 0.07712 0.34141 0.11287
O O_14_1 0.09666 0.21218 0.26099
Si Si2 0.24307 0.24307 0.00000
O O_23_1 0.21399 0.34022 0.00000
O O_24_1 0.19314 0.19314 0.09261
Si Si3 0.11609 0.38798 0.00000
O O_33_1 0.10497 0.50000 0.00000
Si Si4 0.18503 0.18503 0.22022
O O_44_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.841211

_iza_sc_FrameworkDensity = 21.837611

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.6.4.6.6.12
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 24 16.796815108 11.686204800 0.194505209 0.425380808 0.249998895 0.243070328 0.116085596 0.387982976 0.185031396 0.220220874 0.352258780 0.162722217 0.187037394 0.077116776 0.341409883 0.112870368 0.096657824 0.212184039 0.260991208 0.213991895 0.340217703 0.193142832 0.092608000 0.104966267 0.841210758
# Graph Descriptor
# 139
# 4
# 0 6 12 16 
# 8
# 0 22 0
# 0 39 0
# 0 22 2
# 0 22 3
# 1 0 2
# 1 0 3
# 2 13 2
# 3 22 3