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91_2_10654074 Dupes Run TOTOPOL

Structure Data

Name

91_2_10654074

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

26.363

UC volume (Å³)

455.197

avg. TD₁₀

1072

Lattice Parameters

4.754

20.139

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631
VS T1	3.6.6.7.7.8
CS T2	1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630
VS T2	3.7.6.6.7.7

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 1.009

data_91_2_10654074_bgbmin.cif
# energy = 0.624469
#FD = 26.36 T-atoms/1000 Angstroms^3

_cell_length_a           4.7542
_cell_length_b           4.7542
_cell_length_c           20.1393
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.28223 0.31386
O O_11_1 0.50000 0.42264 0.50000
O O_11_2 0.27974 0.27974 0.37500
O O_12_1 0.28547 0.00002 0.81786
O O_12_2 0.46711 0.24286 0.08563
Si Si2 0.24352 0.24352 0.87500

_iza_sc_Energy_eV_TO2 = 0.624469

_iza_sc_FrameworkDensity = 26.362588

_iza_sc_avgTD10 = 1071.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631 
1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630

loop_
_iza_sc_VertexSymbols
3.6.6.7.7.8
3.7.6.6.7.7

#MMJT_TO_anneal_parms 14 4.754168098 20.139289465 0.499996488 0.282225631 0.313855367 0.243519470 0.422638696 0.279740074 0.285472987 0.000015755 0.817861805 0.467113886 0.242860329 0.085632678 0.624469050
# Graph Descriptor
# 91
# 2
# 0 7 
# 4
# 0 25 0
# 0 27 0
# 0 6 1
# 0 8 1