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138_3_37216550 Dupes Run TOTOPOL

Structure Data

Name

138_3_37216550

Type Code

n/a

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

20.419

UC volume (Å³)

2350.722

avg. TD₁₀

690

Lattice Parameters

21.131

5.264

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_138_3_37216550_bgbmin.cif
# energy = 0.669485
#FD = 20.42 T-atoms/1000 Angstroms^3

_cell_length_a           21.1315
_cell_length_b           21.1315
_cell_length_c           5.2643
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04256 0.14711 0.31858
O O_11_1 0.08872 0.08872 0.25000
O O_11_2 0.01590 0.14210 0.61219
O O_12_1 0.08403 0.21505 0.29113
Si Si2 0.03528 0.27012 0.20622
O O_22_1 -0.02338 0.25742 0.40087
O O_23_1 0.05451 0.34458 0.25549
Si Si3 0.00000 0.39441 0.85885
O O_33_1 -0.03016 0.36432 1.11661
O O_33_2 0.04096 0.45904 1.29927

_iza_sc_Energy_eV_TO2 = 0.669485

_iza_sc_FrameworkDensity = 20.419190

_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

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.6.4.6.6.12

#MMJT_TO_anneal_parms 29 21.131518257 5.264308527 0.042555039 0.147106293 0.318583702 0.035279559 0.270122514 0.206216937 0.000001693 0.394407633 0.858847958 0.088723077 0.015904303 0.142101117 0.612191433 0.084028304 0.215051411 0.291127593 -0.023383292 0.257417179 0.400872353 0.054514016 0.344584872 0.255491962 -0.030159844 0.364319552 1.116607841 0.459035568 1.299269895 0.669484673
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 7
# 0 13 0
# 0 29 0
# 0 0 1
# 1 29 1
# 1 30 2
# 2 29 2
# 2 34 2