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133-2_2_321268 Dupes Run TOTOPOL

Structure Data

Name

133-2_2_321268

Type Code

n/a

Spacegroup

133

P 42/n b c

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

27.515

UC volume (Å³)

581.501

avg. TD₁₀

978

Lattice Parameters

8.964

7.237

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564
VS T1	4.4.8_{2}.8_{2}.8_{8}.8_{8}
CS T2	1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564
VS T2	4.4.8_{7}.8_{7}.8_{7}.8_{7}

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 1.011

data_133-2_2_321268_bgbmin.cif
# energy = 0.645347
#FD = 27.51 T-atoms/1000 Angstroms^3

_cell_length_a           8.9640
_cell_length_b           8.9640
_cell_length_c           7.2368
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n b c'
_symmetry_Int_Tables_number 133
_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 -0.00330 -0.25000 0.00000
O O_12_1 -0.09700 -0.12456 0.09697
O O_12_2 -0.06606 0.14806 0.17006
Si Si2 -0.02057 -0.02057 0.25000

_iza_sc_Energy_eV_TO2 = 0.645347

_iza_sc_FrameworkDensity = 27.514826

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564

loop_
_iza_sc_VertexSymbols
4.4.8_{2}.8_{2}.8_{8}.8_{8}
4.4.8_{7}.8_{7}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 10 8.964026618 7.236806133 -0.003298002 -0.020571426 -0.097000876 -0.124560672 0.096974335 -0.066064427 0.148062269 0.170061084 0.645346991
# Graph Descriptor
# 133-2
# 2
# 8 9 
# 2
# 0 0 1
# 0 14 1