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91_2_7876270 Dupes Run TOTOPOL

Structure Data

Name

91_2_7876270

Type Code

MON

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

17.576

UC volume (Å³)

910.321

avg. TD₁₀

1034

Lattice Parameters

7.130

17.907

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599
VS T1	4.5_{2}.5.8_{2}.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.20	3.64	3.31

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_7876270_bgbmin.cif
# energy = 0.053608
#FD = 17.58 T-atoms/1000 Angstroms^3

_cell_length_a           7.1300
_cell_length_b           7.1300
_cell_length_c           17.9067
_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 0.44564 0.27711 0.08912
O O_11_1 0.50000 0.26689 1.00000
O O_11_2 0.46346 0.46346 0.87500
O O_12_1 0.28240 0.22209 0.64222
O O_12_2 0.46899 0.09698 0.86837
Si Si2 0.27880 0.00000 0.83878
O O_22_1 0.26706 0.00000 0.75000
O O_22_2 0.09530 0.09530 0.87500

_iza_sc_Energy_eV_TO2 = 0.053608

_iza_sc_FrameworkDensity = 17.576465

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 7.129958438 17.906654393 0.445640812 0.277106632 0.089116407 0.278795352 0.000000000 0.838784752 0.266892202 0.463462919 0.282400901 0.222091771 0.642221581 0.468989595 0.096981250 0.868373944 0.267061868 0.095304341 0.053607704
# Graph Descriptor
# 91
# 2
# 0 0 
# 6
# 0 20 0
# 0 31 0
# 0 10 1
# 0 21 1
# 1 24 1
# 1 28 1