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118_2_169416 Dupes Run TOTOPOL

Structure Data

Name

118_2_169416

Type Code

DFT

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

23.804

UC volume (Å³)

672.154

avg. TD₁₀

841

Lattice Parameters

8.601

9.085

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482
VS T1	4.4.6_{2}.8_{3}.6_{2}.8_{3}

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_169416_bgbmin.cif
# energy = 0.371888
#FD = 23.80 T-atoms/1000 Angstroms^3

_cell_length_a           8.6015
_cell_length_b           8.6015
_cell_length_c           9.0849
_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 0.27851 0.44355 0.07667
O O_11_1 0.31467 0.60636 0.00000
O O_12_1 0.09462 0.38418 0.05811
O O_12_2 0.32474 0.49887 0.24294
Si Si2 0.00000 0.78015 0.08441
O O_22_1 0.15046 0.12425 0.02983

_iza_sc_Energy_eV_TO2 = 0.371888

_iza_sc_FrameworkDensity = 23.803928

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 20 8.601535797 9.084883365 0.278508526 0.443554175 0.076665257 0.000000064 0.780150871 0.084409292 0.314668224 0.606358448 0.000000481 0.094617316 0.384176038 0.058110685 0.324744749 0.498871181 0.242941313 0.150458238 0.124247509 0.029834657 0.371888477
# Graph Descriptor
# 118
# 2
# 0 0 
# 4
# 0 10 0
# 0 4 1
# 0 19 1
# 1 12 1