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194_6_100121682 Dupes Run TOTOPOL

Structure Data

Name

194_6_100121682

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

20.642

UC volume (Å³)

6976.006

avg. TD₁₀

933

Lattice Parameters

24.176

13.782

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 60 89 123 166 216 269 324 379 434 495 565
VS T1	4.4.4.8_{3}.8.8_{2}
CS T2	1 4 10 22 39 59 86 119 156 204 264 329 392 443 486 542
VS T2	4.4.6.6_{2}.6_{2}.8
CS T3	1 4 11 23 40 61 84 116 158 207 261 309 359 426 502 574
VS T3	4.8_{4}.6.8_{4}.6.8_{4}
CS T4	1 4 10 22 41 67 100 134 165 198 238 287 348 425 519 622
VS T4	4.6_{2}.4.12.6.6_{2}
CS T5	1 4 8 13 23 41 64 90 124 172 234 304 374 435 479 510
VS T5	4.4.4.4.6.10_{4}
CS T6	1 4 10 20 33 49 72 106 151 205 265 327 385 433 475 525
VS T6	4.6.4.6.6.10_{4}

Topological Spheres data

D_i	D_f	D_sf
10.16	8.49	2.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100121682_bgbmin.cif
# energy = 0.233586
#FD = 20.64 T-atoms/1000 Angstroms^3

_cell_length_a           24.1756
_cell_length_b           24.1756
_cell_length_c           13.7823
_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 0.39770 0.46962 0.01673
O O_11_1 0.42280 0.42280 0.00000
O O_11_2 0.45977 0.54023 0.04851
O O_12_1 0.33310 0.43118 0.09183
O O_13_1 0.37726 0.46435 -0.09479
Si Si2 0.25713 0.39259 0.13339
O O_22_1 0.25857 0.40012 0.25000
O O_22_2 0.20657 0.41313 0.08717
O O_24_1 0.22678 0.31785 0.10773
Si Si3 0.42281 0.30618 0.13606
O O_33_1 0.40792 0.30789 0.25000
O O_34_1 0.35360 0.25866 0.07366
O O_35_1 0.47932 0.29155 0.12160
Si Si4 0.28956 0.21109 0.00156
O O_44_1 0.23277 0.23277 0.00000
O O_44_2 0.26576 0.13288 0.02069
Si Si5 0.54958 0.33422 0.06680
O O_55_1 0.59734 0.40266 0.11985
O O_55_2 0.58474 0.29237 0.06514
O O_56_1 0.53929 0.34881 -0.04448
Si Si6 0.33678 0.55445 0.15376
O O_66_1 0.35918 0.52920 0.25000
O O_66_2 0.36974 0.63026 0.15722
O O_66_3 0.26252 0.52504 0.15900

_iza_sc_Energy_eV_TO2 = 0.233586

_iza_sc_FrameworkDensity = 20.642187

_iza_sc_avgTD10 = 931.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 59 86 119 156 204 264 329 392 443 486 542 
1 4 9 18 35 60 89 123 166 216 269 324 379 434 495 565 
1 4 11 23 40 61 84 116 158 207 261 309 359 426 502 574 
1 4 10 22 41 67 100 134 165 198 238 287 348 425 519 622 
1 4 10 20 33 49 72 106 151 205 265 327 385 433 475 525 
1 4 8 13 23 41 64 90 124 172 234 304 374 435 479 510

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.4.8_{3}.8.8_{2}
4.8_{4}.6.8_{4}.6.8_{4}
4.6_{2}.4.12.6.6_{2}
4.6.4.6.6.10_{4}
4.4.4.4.6.10_{4}

#MMJT_TO_anneal_parms 60 24.175566282 13.782336535 0.397700306 0.469619626 0.016734782 0.257130630 0.392594477 0.133390375 0.422808967 0.306183193 0.136058197 0.289562686 0.211093588 0.001560207 0.549576064 0.334217744 0.066796335 0.336779081 0.554446930 0.153756990 0.422799307 0.540226274 0.048505722 0.333104534 0.431183798 0.091833302 0.377262653 0.464349128 -0.094787398 0.258567104 0.400115997 0.413131892 0.087168086 0.226775312 0.317845960 0.107730672 0.407921609 0.307892599 0.353601816 0.258659021 0.073664493 0.479315320 0.291550248 0.121603248 0.232768897 0.132878910 0.020687510 0.402658254 0.119845165 0.292369178 0.065140405 0.539286744 0.348813456 -0.044482735 0.359177524 0.529202943 0.630255131 0.157217157 0.525038077 0.159002320 0.233585724
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 37 3
# 4 34 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 34 5
# 5 35 5