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118_2_194486 Dupes Run TOTOPOL

Structure Data

Name

118_2_194486

Type Code

NAB

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.303

UC volume (Å³)

577.951

avg. TD₁₀

874

Lattice Parameters

7.452

10.409

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
4.31	2.72	2.72

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_194486_bgbmin.cif
# energy = 0.286064
#FD = 17.30 T-atoms/1000 Angstroms^3

_cell_length_a           7.4516
_cell_length_b           7.4516
_cell_length_c           10.4086
_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 0.70095 0.25000
O O_11_1 0.50000 0.50000 0.18157
O O_11_2 0.31575 0.81575 0.25000
O O_11_3 0.31569 0.18431 0.25000
O O_12_1 0.16984 0.99983 0.09625
Si Si2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.286064

_iza_sc_FrameworkDensity = 17.302569

_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 11 7.451596556 10.408562277 0.499999380 0.700948302 0.249999999 0.181571567 0.815753107 0.184312099 0.169836920 0.999825714 0.096248210 0.286064072
# Graph Descriptor
# 118
# 2
# 0 9 
# 4
# 0 7 0
# 0 19 0
# 0 24 0
# 0 19 1