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194_6_103249222 Dupes Run TOTOPOL

Structure Data

Name

194_6_103249222

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

21.242

UC volume (Å³)

6779.149

avg. TD₁₀

864

Lattice Parameters

23.806

13.812

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 26 46 72 99 128 168 220 279 342 400 457 533
VS T1	4.4.4.8.4.12
CS T2	1 4 9 18 33 55 83 113 148 192 242 295 348 411 492 571
VS T2	4.4.4.10.6_{2}.8
CS T3	1 4 9 19 36 55 77 113 161 206 245 286 341 417 496 564
VS T3	4.8.4.8.4.12
CS T4	1 4 10 19 31 51 82 118 152 187 231 291 363 427 480 545
VS T4	4.6.4.8_{2}.8_{2}.10
CS T5	1 4 9 16 26 42 66 100 145 195 243 292 352 423 492 552
VS T5	4.4.4.10.6.6
CS T6	1 4 9 17 29 47 73 105 141 181 231 293 353 411 479 552
VS T6	4.4.4.6.6_{2}.12

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_103249222_bgbmin.cif
# energy = 0.566720
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           23.8065
_cell_length_b           23.8065
_cell_length_c           13.8119
_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 0.39969 0.46124 0.00002
O O_11_1 0.38907 0.38907 0.00000
O O_11_2 0.47081 0.52919 0.00973
O O_12_1 0.34339 0.48168 -0.02821
O O_13_1 0.39744 0.42047 -0.10256
Si Si2 0.27886 0.42117 0.00104
O O_22_1 0.21698 0.43397 0.00993
O O_23_1 0.30673 0.41239 0.10606
O O_24_1 0.27049 0.37017 -0.08394
Si Si3 0.33873 0.36862 0.13416
O O_33_1 0.33675 0.36304 0.25000
O O_35_1 0.27275 0.30006 0.09257
Si Si4 0.31006 0.21540 0.14144
O O_44_1 0.29116 0.23226 0.25000
O O_44_2 0.33589 0.16794 0.15893
O O_45_1 0.18472 0.25616 -0.05818
Si Si5 0.19040 0.26150 0.05944
O O_55_1 0.14804 0.29609 0.09487
O O_56_1 0.15045 0.18753 0.09612
Si Si6 0.11635 0.11495 0.13601
O O_66_1 0.13072 0.12053 0.25000
O O_66_2 0.03987 0.07974 0.11778
O O_66_3 0.14286 0.07143 0.08572

_iza_sc_Energy_eV_TO2 = 0.566720

_iza_sc_FrameworkDensity = 21.241612

_iza_sc_avgTD10 = 863.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 55 77 113 161 206 245 286 341 417 496 564 
1 4 9 18 33 55 83 113 148 192 242 295 348 411 492 571 
1 4 10 19 31 51 82 118 152 187 231 291 363 427 480 545 
1 4 8 14 26 46 72 99 128 168 220 279 342 400 457 533 
1 4 9 17 29 47 73 105 141 181 231 293 353 411 479 552 
1 4 9 16 26 42 66 100 145 195 243 292 352 423 492 552

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.12
4.4.4.10.6_{2}.8
4.6.4.8_{2}.8_{2}.10
4.4.4.8.4.12
4.4.4.6.6_{2}.12
4.4.4.10.6.6

#MMJT_TO_anneal_parms 60 23.806534046 13.811856064 0.399687602 0.461236961 0.000020765 0.278855563 0.421167677 0.001036897 0.338729802 0.368615998 0.134163061 0.310062907 0.215397235 0.141444447 0.190404777 0.261496662 0.059435281 0.116351315 0.114946786 0.136006263 0.389070976 0.529193002 0.009730480 0.343386958 0.481682542 -0.028211081 0.397443176 0.420467384 -0.102562349 0.433969461 0.009926164 0.306731672 0.412385103 0.106058088 0.270493107 0.370174222 -0.083939403 0.336747451 0.363039929 0.272750987 0.300064479 0.092571311 0.291157009 0.232257619 0.167943141 0.158927296 0.184716272 0.256162158 -0.058175378 0.296088007 0.094872292 0.150450255 0.187526363 0.096123483 0.130718314 0.120531028 0.079743153 0.117784772 0.071431614 0.085717476 0.566719561
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 3 26 3
# 3 37 3
# 3 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5