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222-2_1_1171 Dupes Run TOTOPOL

Structure Data

Name

222-2_1_1171

Type Code

n/a

Spacegroup

222

P n -3 n

Energy (eV/TO₂)

4.85

FD (T/1000 Å³)

32.847

UC volume (Å³)

1461.324

avg. TD₁₀

645

Lattice Parameters

11.348

90.000

Topological Data

CS and VS

CS T1	1 4 10 18 27 42 60 78 106 136 162 198 236 270 314 364
VS T1	4.4.6_{2}.6_{2}.6_{2}.6_{2}

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 1.007

data_222-2_1_1171_bgbmin.cif
# energy = 4.852486
#FD = 32.85 T-atoms/1000 Angstroms^3

_cell_length_a           11.3479
_cell_length_b           11.3479
_cell_length_c           11.3479
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n -3 n'
_symmetry_Int_Tables_number 222
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.60747 0.60747 0.31438
O O_11_1 0.64435 0.36607 0.25804
O O_11_2 0.60383 0.49478 0.31933

_iza_sc_Energy_eV_TO2 = 4.852486

_iza_sc_FrameworkDensity = 32.846858

_iza_sc_avgTD10 = 644.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 27 42 60 78 106 136 162 198 236 270 314 364

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

#MMJT_TO_anneal_parms 10 11.347907929 0.607470530 0.607470478 0.314375056 0.644345600 0.366072489 0.258038063 0.603828555 0.494778798 0.319330663 4.852486188
# Graph Descriptor
# 222-2
# 1
# 0 
# 2
# 0 30 0
# 0 84 0