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194_6_109660378 Dupes Run TOTOPOL

Structure Data

Name

194_6_109660378

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.597

UC volume (Å³)

6372.633

avg. TD₁₀

1008

Lattice Parameters

17.886

23.002

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 46 76 107 138 176 225 282 346 418 494 567 640
VS T1	4.6.4.8_{2}.6.8_{3}
CS T2	1 4 10 21 37 57 83 119 166 220 274 329 395 475 562 648
VS T2	4.6.4.8_{4}.6.8_{2}
CS T3	1 4 9 17 31 54 84 117 154 200 260 330 401 472 548 636
VS T3	4.4.4.6.6.8
CS T4	1 4 9 18 33 55 84 120 165 219 280 346 415 487 563 646
VS T4	4.4.4.8_{2}.6.10
CS T5	1 4 11 24 41 63 95 136 177 220 276 340 406 480 564 653
VS T5	4.8_{5}.6.8_{2}.6.8_{3}
CS T6	1 4 9 17 31 54 85 123 170 224 278 329 387 463 552 643
VS T6	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
6.14	3.06	2.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109660378_bgbmin.cif
# energy = 0.283807
#FD = 22.60 T-atoms/1000 Angstroms^3

_cell_length_a           17.8860
_cell_length_b           17.8860
_cell_length_c           23.0018
_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 0.17009 0.17120 0.07237
O O_11_1 0.18568 0.18568 0.00000
O O_11_2 0.06876 0.13752 0.08408
O O_11_3 0.18743 0.09371 0.08992
O O_12_1 0.22862 0.25438 0.12195
Si Si2 0.27361 0.31557 0.18578
O O_22_1 0.23474 0.26865 0.25000
O O_23_1 0.27444 0.40520 0.18351
O O_24_1 0.37584 0.35632 0.18658
Si Si3 0.33016 0.51167 0.18310
O O_33_1 0.33370 0.52961 0.25000
O O_33_2 0.43124 0.56876 0.16082
O O_33_3 0.27381 0.54762 0.15168
Si Si4 0.41370 0.40511 0.12550
O O_44_1 0.50947 0.49053 0.13152
O O_45_1 0.34332 0.42036 0.08758
O O_46_1 0.42192 0.33519 0.09445
Si Si5 0.28448 0.38544 0.02948
O O_55_1 0.32333 0.32333 0.00000
O O_55_2 0.17445 0.34891 0.03716
O O_56_1 0.47767 0.31970 0.00244
Si Si6 0.49736 0.32938 0.07016
O O_66_1 0.58774 0.41226 0.08519
O O_66_2 0.49436 0.24718 0.09851

_iza_sc_Energy_eV_TO2 = 0.283807

_iza_sc_FrameworkDensity = 22.596707

_iza_sc_avgTD10 = 1007.167

loop_
_iza_sc_CoordinationSequence
1 4 10 23 46 76 107 138 176 225 282 346 418 494 567 640 
1 4 11 24 41 63 95 136 177 220 276 340 406 480 564 653 
1 4 9 17 31 54 85 123 170 224 278 329 387 463 552 643 
1 4 10 21 37 57 83 119 166 220 274 329 395 475 562 648 
1 4 9 18 33 55 84 120 165 219 280 346 415 487 563 646 
1 4 9 17 31 54 84 117 154 200 260 330 401 472 548 636

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.8_{3}
4.8_{5}.6.8_{2}.6.8_{3}
4.6.4.6.4.6
4.6.4.8_{4}.6.8_{2}
4.4.4.8_{2}.6.10
4.4.4.6.6.8

#MMJT_TO_anneal_parms 60 17.885957208 23.001826828 0.170092530 0.171198638 0.072365799 0.273608733 0.315571538 0.185776733 0.330160674 0.511669388 0.183104426 0.413700765 0.405110700 0.125502956 0.284480533 0.385440988 0.029483791 0.497359170 0.329375395 0.070156102 0.185676953 0.137519841 0.084082214 0.093714033 0.089918903 0.228617739 0.254376263 0.121949099 0.234742136 0.268647379 0.274441856 0.405203862 0.183513350 0.375837935 0.356323482 0.186582065 0.333701015 0.529610411 0.568755296 0.160816525 0.547617981 0.151678450 0.490533412 0.131522537 0.343316189 0.420361074 0.087579552 0.421921022 0.335190640 0.094447574 0.323331025 0.348905690 0.037156635 0.477667736 0.319700870 0.002437474 0.412257534 0.085187251 0.247179382 0.098512002 0.283806938
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 35 2
# 3 34 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 4 7 5
# 5 34 5
# 5 37 5