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194_6_32873616 Dupes Run TOTOPOL

Structure Data

Name

194_6_32873616

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.934

UC volume (Å³)

8029.514

avg. TD₁₀

847

Lattice Parameters

32.493

8.782

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485
VS T1	4.4.6_{2}.8_{3}.6_{3}.8_{2}
CS T2	1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483
VS T2	4.6_{2}.6.6_{3}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
8.01	7.26	2.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_32873616_bgbmin.cif
# energy = 0.011532
#FD = 17.93 T-atoms/1000 Angstroms^3

_cell_length_a           32.4932
_cell_length_b           32.4932
_cell_length_c           8.7816
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14488 0.19403 0.07221
O O_11_1 0.15237 0.15237 0.00000
O O_11_2 0.16054 0.20171 0.25000
O O_11_3 0.08936 0.17872 0.05861
O O_12_1 0.24279 0.17698 0.02096
Si Si2 0.28251 0.23064 0.06685
O O_22_1 0.26838 0.26838 0.00000
O O_22_2 0.28630 0.23542 0.25000
O O_23_1 0.33320 0.24152 -0.00097
Si Si3 0.28131 0.38421 0.06689
O O_33_1 0.28237 0.38118 0.25000
O O_34_1 0.33281 0.39755 0.00062
O O_35_1 0.42366 0.26729 -0.01861
Si Si4 0.43526 0.38430 0.06701
O O_44_1 0.42405 0.42405 0.00000
O O_44_2 0.43018 0.38287 0.25000
O O_46_1 0.39843 0.48912 -0.02225
Si Si5 0.47278 0.28439 0.07297
O O_55_1 0.46574 0.29350 0.25000
O O_55_2 0.48765 0.24382 0.06165
O O_56_1 0.33312 0.51430 0.00243
Si Si6 0.38239 0.52147 0.07236
O O_66_1 0.37494 0.50574 0.25000
O O_66_2 0.42311 0.57689 0.05775

_iza_sc_Energy_eV_TO2 = 0.011532

_iza_sc_FrameworkDensity = 17.933941

_iza_sc_avgTD10 = 846.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485 
1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483 
1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483 
1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483 
1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485 
1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{3}.8_{2}
4.6_{2}.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{3}.6_{2}.6_{2}
4.4.6_{2}.8_{3}.6_{3}.8_{2}
4.4.6_{2}.8_{3}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 59 32.493191109 8.781554480 0.144880203 0.194033597 0.072205876 0.282510473 0.230636922 0.066854198 0.281314881 0.384212402 0.066894152 0.435264348 0.384300296 0.067012082 0.472775054 0.284392101 0.072974074 0.382385425 0.521468599 0.072356324 0.152366151 0.160538896 0.201707470 0.178717315 0.058606889 0.242785626 0.176984682 0.020963824 0.268378345 0.286303798 0.235421817 0.333199049 0.241518615 -0.000968758 0.282374655 0.381175034 0.332813084 0.397551561 0.000624752 0.423658579 0.267293537 -0.018606486 0.424047590 0.430175985 0.382874790 0.398427724 0.489120504 -0.022249970 0.465743510 0.293496160 0.243823038 0.061648922 0.333121786 0.514298591 0.002430904 0.374938288 0.505738534 0.576891115 0.057746074 0.011532453
# Graph Descriptor
# 194
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# 18
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# 0 35 0
# 0 7 1
# 1 7 1
# 1 26 1
# 1 7 2
# 2 26 2
# 2 7 3
# 2 7 4
# 3 7 3
# 3 26 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 34 5