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118_2_179168 Dupes Run TOTOPOL

Structure Data

Name

118_2_179168

Type Code

ACO

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

23.324

UC volume (Å³)

686.005

avg. TD₁₀

788

Lattice Parameters

8.204

10.191

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T1	4.8_{2}.4.8_{2}.4.8_{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 1.009

data_118_2_179168_bgbmin.cif
# energy = 0.542727
#FD = 23.32 T-atoms/1000 Angstroms^3

_cell_length_a           8.2044
_cell_length_b           8.2044
_cell_length_c           10.1914
_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 0.50000 0.23457 0.14879
O O_11_1 0.39834 0.89834 0.25000
O O_12_1 0.33044 0.29570 0.15187
O O_12_2 0.37281 0.60923 0.17418
O O_12_3 0.50000 0.16669 0.00002
Si Si2 0.24104 0.46015 0.14464
O O_22_1 0.10251 0.39749 0.25000

_iza_sc_Energy_eV_TO2 = 0.542727

_iza_sc_FrameworkDensity = 23.323515

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 19 8.204367028 10.191446229 0.499999726 0.234565652 0.148788581 0.241041266 0.460145263 0.144644365 0.898340915 0.330442068 0.295701106 0.151870499 0.372811164 0.609225904 0.174176119 0.499998879 0.166691509 0.000018385 0.397485452 0.542726910
# Graph Descriptor
# 118
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 7 1
# 0 15 1
# 1 21 1