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91_2_4054074 Dupes Run TOTOPOL

Structure Data

Name

91_2_4054074

Type Code

MON

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

19.662

UC volume (Å³)

813.757

avg. TD₁₀

1034

Lattice Parameters

6.864

17.270

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
3.68	2.71	2.71

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_4054074_bgbmin.cif
# energy = 0.403663
#FD = 19.66 T-atoms/1000 Angstroms^3

_cell_length_a           6.8644
_cell_length_b           6.8644
_cell_length_c           17.2699
_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 0.11476 0.11473 0.08797
O O_11_1 0.11769 0.00000 0.75000
O O_11_2 0.08992 0.08992 0.37500
O O_12_1 0.28631 0.01077 0.60769
O O_12_2 0.34186 0.12747 0.10751
Si Si2 0.44002 0.16900 0.91268
O O_22_1 0.50000 0.20135 1.00000
O O_22_2 0.37306 0.37306 0.87500

_iza_sc_Energy_eV_TO2 = 0.403663

_iza_sc_FrameworkDensity = 19.661625

_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 6.864441203 17.269914497 0.114764862 0.114726912 0.087967497 0.440024711 0.169003840 0.912684982 0.117688937 0.089919260 0.286310304 0.010770911 0.607693889 0.341858290 0.127466167 0.107510972 0.201348665 0.373055135 0.403662793
# Graph Descriptor
# 91
# 2
# 0 0 
# 6
# 0 17 0
# 0 29 0
# 0 10 1
# 0 21 1
# 1 22 1
# 1 28 1