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194_6_109815912 Dupes Run TOTOPOL

Structure Data

Name

194_6_109815912

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.957

UC volume (Å³)

6272.524

avg. TD₁₀

976

Lattice Parameters

21.019

16.394

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 40 65 90 120 164 220 277 332 399 480 560 640
VS T1	4.4.6.6_{2}.6_{2}.8_{2}
CS T2	1 4 10 20 35 58 87 121 162 204 250 309 377 457 549 633
VS T2	4.6_{2}.4.8.6_{2}.8
CS T3	1 4 10 21 37 56 77 107 151 198 244 299 365 439 518 602
VS T3	4.6_{2}.4.8_{2}.6.6_{3}
CS T4	1 4 10 20 35 60 94 127 158 195 245 311 387 463 534 608
VS T4	4.6_{3}.4.8.6.6
CS T5	1 4 11 23 37 56 87 124 158 200 263 336 400 457 527 616
VS T5	4.8_{3}.6.6_{2}.8_{2}.8_{3}
CS T6	1 4 10 22 42 67 93 127 178 236 284 327 389 476 572 667
VS T6	4.6.4.8_{3}.6.6

Topological Spheres data

D_i	D_f	D_sf
7.03	3.95	1.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109815912_bgbmin.cif
# energy = 0.284714
#FD = 22.96 T-atoms/1000 Angstroms^3

_cell_length_a           21.0190
_cell_length_b           21.0190
_cell_length_c           16.3941
_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 0.14796 0.14835 0.10120
O O_11_1 0.14608 0.14608 0.00000
O O_11_2 0.06852 0.13703 0.13130
O O_11_3 0.15516 0.07758 0.13160
O O_12_1 0.21771 0.22908 0.14570
Si Si2 0.30736 0.25638 0.16708
O O_22_1 0.30931 0.21662 0.25000
O O_23_1 0.37505 0.34484 0.17309
O O_24_1 0.22683 0.33241 -0.09272
Si Si3 0.44957 0.41063 0.12613
O O_33_1 0.52785 0.47215 0.17226
O O_35_1 0.47187 0.37110 0.05235
O O_36_1 0.41239 0.45744 0.10129
Si Si4 0.21852 0.30659 0.00000
O O_44_1 0.26530 0.26530 0.00000
O O_44_2 0.13165 0.26330 0.02626
O O_45_1 0.26103 0.38235 0.04461
Si Si5 0.46076 0.29809 0.00000
O O_55_1 0.47276 0.23638 0.04863
O O_56_1 0.31819 0.50288 0.08830
Si Si6 0.36924 0.49169 0.15569
O O_66_1 0.33684 0.45634 0.25000
O O_66_2 0.42598 0.57402 0.17292

_iza_sc_Energy_eV_TO2 = 0.284714

_iza_sc_FrameworkDensity = 22.957227

_iza_sc_avgTD10 = 974.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 67 93 127 178 236 284 327 389 476 572 667 
1 4 11 23 37 56 87 124 158 200 263 336 400 457 527 616 
1 4 10 21 40 65 90 120 164 220 277 332 399 480 560 640 
1 4 10 21 37 56 77 107 151 198 244 299 365 439 518 602 
1 4 10 20 35 58 87 121 162 204 250 309 377 457 549 633 
1 4 10 20 35 60 94 127 158 195 245 311 387 463 534 608

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
4.8_{3}.6.6_{2}.8_{2}.8_{3}
4.4.6.6_{2}.6_{2}.8_{2}
4.6_{2}.4.8_{2}.6.6_{3}
4.6_{2}.4.8.6_{2}.8
4.6_{3}.4.8.6.6

#MMJT_TO_anneal_parms 59 21.018987305 16.394148198 0.147955038 0.148347807 0.101201734 0.307356546 0.256377053 0.167079747 0.449573338 0.410634882 0.126127661 0.218522860 0.306592018 0.000000008 0.460756061 0.298089626 0.000000181 0.369238355 0.491694708 0.155688952 0.146083598 0.137034296 0.131303106 0.077581353 0.131595049 0.217709420 0.229075043 0.145697189 0.309310762 0.216623782 0.375046354 0.344842844 0.173089508 0.226834779 0.332413622 -0.092718286 0.472149314 0.172262950 0.471873386 0.371099493 0.052352574 0.412387255 0.457444536 0.101288603 0.265296395 0.263297813 0.026255831 0.261026745 0.382347854 0.044606058 0.236379921 0.048630188 0.318193575 0.502877856 0.088296443 0.336842074 0.456337283 0.574017235 0.172916087 0.284714006
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 4
# 2 0 5
# 3 7 3
# 3 35 3
# 3 7 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 34 5