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118_2_126701 Dupes Run TOTOPOL

Structure Data

Name

118_2_126701

Type Code

MON

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.469

UC volume (Å³)

915.902

avg. TD₁₀

1034

Lattice Parameters

7.165

17.840

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
4.24	3.48	3.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_126701_bgbmin.cif
# energy = 0.016875
#FD = 17.47 T-atoms/1000 Angstroms^3

_cell_length_a           7.1652
_cell_length_b           7.1652
_cell_length_c           17.8399
_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 0.22250 0.03646
O O_11_1 0.50000 1.00000 0.02015
O O_11_2 0.31475 0.31476 0.00000
O O_12_1 0.49998 0.25879 0.12553
Si Si2 0.49997 0.28136 0.21532
O O_22_1 0.50000 0.50000 0.23726
O O_22_2 0.31547 0.81547 0.25000
O O_22_3 0.31539 0.18461 0.25000

_iza_sc_Energy_eV_TO2 = 0.016875

_iza_sc_FrameworkDensity = 17.469215

_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 7.165186554 17.839865533 0.499998174 0.222503851 0.036458620 0.499974817 0.281356323 0.215321419 0.020149202 0.314752076 0.314761327 0.000000000 0.499983728 0.258786558 0.125525722 0.237264107 0.815467483 0.184606583 0.016874749
# Graph Descriptor
# 118
# 2
# 0 0 
# 6
# 0 6 0
# 0 10 0
# 0 0 1
# 1 7 1
# 1 18 1
# 1 21 1