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118_2_200309 Dupes Run TOTOPOL

Structure Data

Name

118_2_200309

Type Code

NAB

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

15.707

UC volume (Å³)

636.678

avg. TD₁₀

874

Lattice Parameters

7.154

12.438

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 40 52 82 116 132 184 236 252 322 396 416 500
VS T1	3.3.9_{4}.9_{4}.9_{4}.9_{4}
CS T2	1 4 9 19 40 55 80 115 138 183 229 260 328 382 421 515
VS T2	3.4.8.9_{4}.8.9_{4}

Topological Spheres data

D_i	D_f	D_sf
4.24	3.63	3.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_200309_bgbmin.cif
# energy = 0.035853
#FD = 15.71 T-atoms/1000 Angstroms^3

_cell_length_a           7.1545
_cell_length_b           7.1545
_cell_length_c           12.4383
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.28988 0.04399
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.18563 0.18563 0.00000
O O_12_1 0.00000 0.31353 0.17512
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.035853

_iza_sc_FrameworkDensity = 15.706508

_iza_sc_avgTD10 = 873.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 40 55 80 115 138 183 229 260 328 382 421 515 
1 4 8 20 40 52 82 116 132 184 236 252 322 396 416 500

loop_
_iza_sc_VertexSymbols
3.4.8.9_{4}.8.9_{4}
3.3.9_{4}.9_{4}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 12 7.154518811 12.438256633 0.000000000 0.289878254 0.043986320 0.000000004 0.185630020 0.185628888 0.000000000 0.000000000 0.313528822 0.175123235 0.035853444
# Graph Descriptor
# 118
# 2
# 0 12 
# 3
# 0 4 0
# 0 9 0
# 0 0 1