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181_2_3163952 Dupes Run TOTOPOL

Structure Data

Name

181_2_3163952

Type Code

n/a

Spacegroup

181

P 64 2 2

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

24.127

UC volume (Å³)

994.727

avg. TD₁₀

1211

Lattice Parameters

5.957

32.374

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 68 107 152 209 270 336 409 491 580 676 779
VS T1	4.4.4.10_{6}.10_{2}.12_{52}

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_181_2_3163952_bgbmin.cif
# energy = 0.678658
#FD = 24.13 T-atoms/1000 Angstroms^3

_cell_length_a           5.9565
_cell_length_b           5.9565
_cell_length_c           32.3736
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36279 0.18894 0.12783
O O_11_1 0.50000 0.00000 0.13641
O O_11_2 0.50000 0.50000 0.12198
O O_11_3 0.19825 0.19825 0.16667
O O_12_1 0.23296 0.11654 0.08333
Si Si2 0.36281 0.17388 0.03884
O O_22_1 0.50000 0.00000 0.04469
O O_22_2 0.50000 0.50000 0.03023
O O_22_3 0.19825 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.678658

_iza_sc_FrameworkDensity = 24.127107

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 68 107 152 209 270 336 409 491 580 676 779 
1 4 9 18 36 68 107 152 209 270 336 409 491 580 676 779

loop_
_iza_sc_VertexSymbols
4.4.4.10_{6}.10_{2}.12_{52}
4.4.4.10_{6}.10_{2}.12_{52}

#MMJT_TO_anneal_parms 17 5.956512621 32.373617572 0.362786973 0.188941528 0.127828316 0.362811088 0.173883727 0.038839764 0.136414966 0.121982426 0.198253737 0.232960888 0.116542811 0.083332099 0.044691221 0.030234681 0.198245069 0.678657640
# Graph Descriptor
# 181
# 2
# 0 0 
# 7
# 0 8 0
# 0 9 0
# 0 13 0
# 0 0 1
# 1 8 1
# 1 9 1
# 1 19 1