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118_2_168884 Dupes Run TOTOPOL

Structure Data

Name

118_2_168884

Type Code

DFT

Spacegroup

118

P -4 n 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.415

UC volume (Å³)

868.835

avg. TD₁₀

841

Lattice Parameters

9.759

9.122

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
4.93	2.94	2.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_168884_bgbmin.cif
# energy = 0.010236
#FD = 18.42 T-atoms/1000 Angstroms^3

_cell_length_a           9.7592
_cell_length_b           9.7592
_cell_length_c           9.1224
_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 0.33899 0.60984 0.08006
O O_11_1 0.46435 0.68892 0.00006
O O_12_1 0.20212 0.70203 0.07117
O O_12_2 0.37820 0.58351 0.24987
Si Si2 0.11001 0.83907 0.08033
O O_22_1 0.03575 0.18883 0.00044

_iza_sc_Energy_eV_TO2 = 0.010236

_iza_sc_FrameworkDensity = 18.415379

_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 9.759209319 9.122419674 0.338990719 0.609835721 0.080064019 0.110011194 0.839065015 0.080333499 0.464353397 0.688924198 0.000063275 0.202116428 0.702026559 0.071165820 0.378202638 0.583512570 0.249873666 0.035746540 0.188834813 0.000438771 0.010235722
# Graph Descriptor
# 118
# 2
# 0 0 
# 4
# 0 10 0
# 0 0 1
# 0 19 1
# 1 12 1