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118_2_182834 Dupes Run TOTOPOL

Structure Data

Name

118_2_182834

Type Code

DFT

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.788

UC volume (Å³)

899.473

avg. TD₁₀

841

Lattice Parameters

9.921

9.139

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
4.98	3.47	3.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_182834_bgbmin.cif
# energy = 0.011897
#FD = 17.79 T-atoms/1000 Angstroms^3

_cell_length_a           9.9207
_cell_length_b           9.9207
_cell_length_c           9.1391
_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 0.36459 0.86458 0.08020
O O_11_1 0.39740 0.89740 0.25000
O O_12_1 0.24997 0.75000 0.07093
O O_12_2 0.50000 0.81101 0.00002
O O_12_3 0.31107 1.00000 0.00002
Si Si2 0.13540 0.63538 0.08019
O O_22_1 0.10258 0.60258 0.25000

_iza_sc_Energy_eV_TO2 = 0.011897

_iza_sc_FrameworkDensity = 17.788212

_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 19 9.920677994 9.139132662 0.364594428 0.864577623 0.080198302 0.135396057 0.635378829 0.080186077 0.897399344 0.249967405 0.750002184 0.070926572 0.499997137 0.811010559 0.000021710 0.311072696 0.999997596 0.000020439 0.602575709 0.011897255
# Graph Descriptor
# 118
# 2
# 0 0 
# 5
# 0 19 0
# 0 0 1
# 0 10 1
# 0 16 1
# 1 19 1