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74_3_1832918 Dupes Run TOTOPOL

Structure Data

Name

74_3_1832918

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.234

UC volume (Å³)

2632.380

avg. TD₁₀

814

Lattice Parameters

23.272

8.309

13.614

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 52 75 103 135 170 208 251 298 349 404 463
VS T1	4.6_{2}.4.6_{2}.6.8_{2}
CS T2	1 4 11 21 35 53 75 103 134 169 207 251 299 351 406 464
VS T2	4.6_{2}.6.6_{3}.6_{2}.6_{3}
CS T3	1 4 11 21 34 52 76 104 134 169 207 251 299 350 405 464
VS T3	4.6.6.6_{3}.6_{2}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
7.74	6.95	1.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_1832918_bgbmin.cif
# energy = 0.003628
#FD = 18.23 T-atoms/1000 Angstroms^3

_cell_length_a           23.2718
_cell_length_b           8.3090
_cell_length_c           13.6135
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23483 0.06560 0.10229
O O_11_1 0.20790 0.00000 1.00000
O O_11_2 0.25585 0.25000 0.08820
O O_12_1 0.21061 0.04514 0.63254
O O_12_2 0.18655 -0.05703 0.81200
Si Si2 0.16810 0.06741 0.72586
O O_22_1 0.17290 0.25000 0.76676
O O_23_1 0.10246 0.03203 0.69261
Si Si3 0.06720 0.05726 0.39432
O O_33_1 0.09204 0.00000 0.50000
O O_33_2 0.07440 0.25000 0.38284
O O_33_3 0.00000 0.00896 0.38615

_iza_sc_Energy_eV_TO2 = 0.003628

_iza_sc_FrameworkDensity = 18.234380

_iza_sc_avgTD10 = 812.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 75 103 134 169 207 251 299 351 406 464 
1 4 11 21 34 52 76 104 134 169 207 251 299 350 405 464 
1 4 10 20 34 52 75 103 135 170 208 251 298 349 404 463

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 31 23.271843302 8.309025867 13.613485730 0.234833233 0.065604746 0.102286381 0.168099336 0.067413141 0.725862339 0.067195218 0.057261114 0.394317688 0.207901707 0.255851499 0.088195734 0.210610183 0.045144443 0.632543314 0.186546419 -0.057030708 0.812002256 0.172900157 0.766764200 0.102461285 0.032031493 0.692611999 0.092044429 0.074401418 0.382836053 0.008961880 0.386147914 0.003627958
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 9
# 0 10 0
# 0 18 0
# 0 7 1
# 0 11 1
# 1 18 1
# 1 11 2
# 2 11 2
# 2 18 2
# 2 21 2