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93_2_1878152 Dupes Run TOTOPOL

Structure Data

Name

93_2_1878152

Type Code

n/a

Spacegroup

P 42 2 2

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

24.401

UC volume (Å³)

409.820

avg. TD₁₀

722

Lattice Parameters

5.882

11.844

90.000

Topological Data

CS and VS

CS T1	1 4 12 10 28 68 42 100 156 90 204 292 162 356 460 250
VS T1	6.6.12_{7}.12_{7}.12_{7}.12_{7}
CS T2	1 4 6 17 27 37 85 88 96 185 177 187 323 300 304 507
VS T2	3.6.3.12_{2}.3.12_{8}

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_93_2_1878152_bgbmin.cif
# energy = 0.984035
#FD = 24.40 T-atoms/1000 Angstroms^3

_cell_length_a           5.8822
_cell_length_b           5.8822
_cell_length_c           11.8444
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16891 0.65400 0.08940
O O_11_1 0.00000 0.50000 0.16433
O O_11_2 0.00000 0.79503 0.00000
O O_11_3 0.28362 0.50000 0.00000
O O_12_1 0.43472 0.71104 0.16456
Si Si2 0.50000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.984035

_iza_sc_FrameworkDensity = 24.401344

_iza_sc_avgTD10 = 721.400

loop_
_iza_sc_CoordinationSequence
1 4 6 17 27 37 85 88 96 185 177 187 323 300 304 507 
1 4 12 10 28 68 42 100 156 90 204 292 162 356 460 250

loop_
_iza_sc_VertexSymbols
3.6.3.12_{2}.3.12_{8}
6.6.12_{7}.12_{7}.12_{7}.12_{7}

#MMJT_TO_anneal_parms 11 5.882165900 11.844363113 0.168908676 0.654002574 0.089404544 0.164328359 0.795028019 0.283623347 0.434720766 0.711040510 0.164564016 0.984034819
# Graph Descriptor
# 93
# 2
# 0 21 
# 4
# 0 4 0
# 0 9 0
# 0 16 0
# 0 0 1