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194_6_101548293 Dupes Run TOTOPOL

Structure Data

Name

194_6_101548293

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.82

FD (T/1000 Å³)

25.866

UC volume (Å³)

5567.132

avg. TD₁₀

1042

Lattice Parameters

20.366

15.499

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 42 70 105 145 188 234 290 361 433 498 580 692
VS T1	4.6.4.6_{2}.6.8
CS T2	1 4 11 22 36 58 89 124 161 206 267 339 416 502 590 671
VS T2	4.6_{3}.6.6.6.8_{2}
CS T3	1 4 9 17 29 45 68 104 153 208 264 322 383 447 521 613
VS T3	4.6.4.6.4.6
CS T4	1 4 12 26 45 71 100 131 171 219 272 339 429 535 633 707
VS T4	6.6_{2}.6.6_{2}.6_{2}.8_{2}
CS T5	1 4 10 21 39 65 99 144 202 266 324 373 426 496 585 691
VS T5	4.4.6.6_{2}.8.8_{3}
CS T6	1 4 10 21 37 55 77 115 172 236 301 368 433 492 555 637
VS T6	4.6.4.6_{2}.6.6

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 1.017

data_194_6_101548293_bgbmin.cif
# energy = 0.818538
#FD = 25.87 T-atoms/1000 Angstroms^3

_cell_length_a           20.3656
_cell_length_b           20.3656
_cell_length_c           15.4991
_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 0.38990 0.46192 0.00003
O O_11_1 0.37828 0.37828 0.00000
O O_11_2 0.46916 0.53084 0.03486
O O_12_1 0.32337 0.48009 0.02837
O O_13_1 0.44551 0.38844 0.10378
Si Si2 0.33030 0.50348 0.12838
O O_22_1 0.41681 0.58319 0.14965
O O_22_2 0.25793 0.51587 0.15198
O O_24_1 0.31275 0.41611 0.16346
Si Si3 0.39514 0.30473 0.14615
O O_33_1 0.37321 0.30198 0.25000
O O_35_1 0.45689 0.28865 0.13819
O O_36_1 0.33280 0.24091 0.08119
Si Si4 0.24138 0.32093 0.15467
O O_44_1 0.23416 0.28415 0.25000
O O_44_2 0.15949 0.31897 0.14002
O O_46_1 0.25645 0.26637 0.08222
Si Si5 0.54129 0.33337 0.14929
O O_55_1 0.54668 0.33340 0.25000
O O_55_2 0.58342 0.41658 0.11056
O O_55_3 0.57840 0.28920 0.10598
Si Si6 0.21883 0.27476 0.00000
O O_66_1 0.18386 0.18386 0.00000
O O_66_2 0.13121 0.26241 -0.00954

_iza_sc_Energy_eV_TO2 = 0.818538

_iza_sc_FrameworkDensity = 25.866197

_iza_sc_avgTD10 = 1041.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 55 77 115 172 236 301 368 433 492 555 637 
1 4 10 21 39 65 99 144 202 266 324 373 426 496 585 691 
1 4 11 22 36 58 89 124 161 206 267 339 416 502 590 671 
1 4 10 22 42 70 105 145 188 234 290 361 433 498 580 692 
1 4 9 17 29 45 68 104 153 208 264 322 383 447 521 613 
1 4 12 26 45 71 100 131 171 219 272 339 429 535 633 707

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.6
4.4.6.6_{2}.8.8_{3}
4.6_{3}.6.6.6.8_{2}
4.6.4.6_{2}.6.8
4.6.4.6.4.6
6.6_{2}.6.6_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 60 20.365574636 15.499080914 0.389899850 0.461916920 0.000026730 0.330297157 0.503483632 0.128383852 0.395139462 0.304728969 0.146152413 0.241376693 0.320931449 0.154670934 0.541294189 0.333365788 0.149293003 0.218827280 0.274759747 0.000002812 0.378277553 0.530838560 0.034861279 0.323373069 0.480092980 0.028366562 0.445508054 0.388437839 0.103777713 0.583187469 0.149645217 0.515866700 0.151984445 0.312752609 0.416112401 0.163459114 0.373209072 0.301980495 0.456893538 0.288650046 0.138189238 0.332795071 0.240906352 0.081190952 0.234159853 0.284153655 0.318970929 0.140017787 0.256446668 0.266374459 0.082223676 0.546677990 0.333404313 0.416576455 0.110555462 0.289202104 0.105979642 0.183863707 0.262413387 -0.009537969 0.818537675
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 26 2
# 2 0 4
# 2 7 5
# 3 26 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5