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194_6_100404342 Dupes Run TOTOPOL

Structure Data

Name

194_6_100404342

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

16.959

UC volume (Å³)

8491.318

avg. TD₁₀

694

Lattice Parameters

23.147

18.301

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 30 50 70 94 124 162 210 260 311 371 439 507
VS T1	4.4.4.8.4.10_{2}
CS T2	1 4 8 12 17 25 38 59 89 124 160 198 243 298 361 428
VS T2	4.4.4.6.4.10_{4}
CS T3	1 4 9 16 28 45 62 86 123 164 200 232 275 336 407 480
VS T3	4.4.4.6.8_{2}.10_{2}
CS T4	1 4 9 18 32 49 68 93 130 168 200 247 311 374 433 490
VS T4	4.4.4.8.6_{2}.12
CS T5	1 4 8 13 20 30 45 65 91 127 173 221 262 301 355 431
VS T5	4.4.4.6.4.10_{4}
CS T6	1 4 10 19 29 45 72 101 126 158 202 253 310 367 421 486
VS T6	4.6.4.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
10.27	7.97	3.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100404342_bgbmin.cif
# energy = 0.222656
#FD = 16.96 T-atoms/1000 Angstroms^3

_cell_length_a           23.1466
_cell_length_b           23.1466
_cell_length_c           18.3008
_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 0.45942 0.40146 0.05685
O O_11_1 0.43961 0.43961 0.00000
O O_11_2 0.53935 0.46065 0.07723
O O_12_1 0.40104 0.37987 0.12548
O O_13_1 0.44775 0.33414 0.01015
Si Si2 0.32150 0.34310 0.15877
O O_22_1 0.32089 0.34940 0.25000
O O_23_1 0.28729 0.38444 0.12064
O O_24_1 0.27527 0.26090 0.13176
Si Si3 0.26613 0.39157 0.03559
O O_33_1 0.20527 0.41055 0.03612
O O_34_1 0.31665 0.23556 0.00021
Si Si4 0.30046 0.21475 0.08546
O O_44_1 0.26475 0.13238 0.09945
O O_45_1 0.36982 0.24522 0.11299
Si Si5 0.41681 0.27273 0.17578
O O_55_1 0.38319 0.27957 0.25000
O O_55_2 0.43706 0.21853 0.18412
O O_56_1 0.48177 0.33767 0.15448
Si Si6 0.54657 0.33403 0.16341
O O_66_1 0.55876 0.33339 0.25000
O O_66_2 0.60247 0.39753 0.12416
O O_66_3 0.54625 0.27312 0.12036

_iza_sc_Energy_eV_TO2 = 0.222656

_iza_sc_FrameworkDensity = 16.958530

_iza_sc_avgTD10 = 693.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 50 70 94 124 162 210 260 311 371 439 507 
1 4 10 19 29 45 72 101 126 158 202 253 310 367 421 486 
1 4 9 18 32 49 68 93 130 168 200 247 311 374 433 490 
1 4 9 16 28 45 62 86 123 164 200 232 275 336 407 480 
1 4 8 13 20 30 45 65 91 127 173 221 262 301 355 431 
1 4 8 12 17 25 38 59 89 124 160 198 243 298 361 428

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.10_{2}
4.6.4.8.6_{2}.8
4.4.4.8.6_{2}.12
4.4.4.6.8_{2}.10_{2}
4.4.4.6.4.10_{4}
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 60 23.146592296 18.300777580 0.459417281 0.401457052 0.056853095 0.321496488 0.343102946 0.158772858 0.266128757 0.391570569 0.035593360 0.300456755 0.214748713 0.085464983 0.416807490 0.272730365 0.175775288 0.546566059 0.334029164 0.163412332 0.439614371 0.460653073 0.077227618 0.401039671 0.379874124 0.125483358 0.447746362 0.334137477 0.010153787 0.320886653 0.349395817 0.287291745 0.384436446 0.120638660 0.275270170 0.260897692 0.131764461 0.410547056 0.036122604 0.316653770 0.235556141 0.000209437 0.132376817 0.099450331 0.369819909 0.245223683 0.112992319 0.383192116 0.279565859 0.218528770 0.184119716 0.481774311 0.337669160 0.154482692 0.558764202 0.333387889 0.397532460 0.124161430 0.273123720 0.120357104 0.222656491
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 7 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5