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194_6_100464037 Dupes Run TOTOPOL

Structure Data

Name

194_6_100464037

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

20.632

UC volume (Å³)

6979.391

avg. TD₁₀

848

Lattice Parameters

24.494

13.432

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 59 85 116 154 191 228 281 343 395 454 532
VS T1	4.6.4.8_{2}.7_{3}.8_{2}
CS T2	1 4 9 16 27 45 70 101 138 180 222 265 319 385 455 521
VS T2	4.6.4.6.4.10_{2}
CS T3	1 4 9 19 35 57 85 114 147 189 233 272 321 392 462 526
VS T3	4.4.4.6.10.0
CS T4	1 4 10 21 35 52 74 101 137 185 235 276 332 401 461 525
VS T4	4.6.4.7_{4}.7_{2}.8
CS T5	1 4 9 18 31 48 69 97 136 176 222 276 333 399 465 525
VS T5	4.4.4.6.8.8_{2}
CS T6	1 4 9 18 31 48 69 95 131 175 226 276 329 390 457 527
VS T6	4.6.4.7_{2}.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.20	3.98	1.83

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100464037_bgbmin.cif
# energy = 0.212282
#FD = 20.63 T-atoms/1000 Angstroms^3

_cell_length_a           24.4943
_cell_length_b           24.4943
_cell_length_c           13.4325
_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 0.47567 0.41060 0.05258
O O_11_1 0.44602 0.44602 0.00000
O O_11_2 0.54038 0.45962 0.11060
O O_12_1 0.42304 0.35205 0.11972
O O_13_1 0.48930 0.38977 -0.05034
Si Si2 0.34616 0.31709 0.13590
O O_22_1 0.33017 0.28977 0.25000
O O_23_1 0.32375 0.37123 0.12285
O O_24_1 0.31204 0.25910 0.05436
Si Si3 0.35059 0.44778 0.14331
O O_33_1 0.38769 0.46996 0.25000
O O_35_1 0.30043 0.47037 0.13667
Si Si4 0.19109 0.26414 0.00000
O O_44_1 0.14867 0.29735 -0.01110
O O_46_1 0.19489 0.25310 0.11839
O O_46_2 0.19713 0.15538 0.06862
Si Si5 0.33047 0.54882 0.13599
O O_55_1 0.33283 0.56503 0.25000
O O_55_2 0.40229 0.59771 0.09561
O O_55_3 0.28240 0.56480 0.07898
Si Si6 0.15366 0.17857 0.13346
O O_66_1 0.15519 0.16218 0.25000
O O_66_2 0.07807 0.15613 0.10131

_iza_sc_Energy_eV_TO2 = 0.212282

_iza_sc_FrameworkDensity = 20.632251

_iza_sc_avgTD10 = 847.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 48 69 95 131 175 226 276 329 390 457 527 
1 4 10 21 35 52 74 101 137 185 235 276 332 401 461 525 
1 4 9 18 31 48 69 97 136 176 222 276 333 399 465 525 
1 4 10 21 37 59 85 116 154 191 228 281 343 395 454 532 
1 4 9 16 27 45 70 101 138 180 222 265 319 385 455 521 
1 4 9 19 35 57 85 114 147 189 233 272 321 392 462 526

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8_{2}
4.6.4.7_{4}.7_{2}.8
4.4.4.6.8.8_{2}
4.6.4.8_{2}.7_{3}.8_{2}
4.6.4.6.4.10_{2}
4.4.4.6.10.0

#MMJT_TO_anneal_parms 60 24.494254005 13.432498742 0.475667008 0.410595357 0.052577523 0.346156656 0.317086720 0.135895661 0.350591467 0.447777974 0.143312540 0.191089718 0.264144934 0.000000324 0.330470293 0.548817740 0.135988561 0.153661522 0.178565909 0.133463624 0.446024336 0.459622209 0.110598874 0.423039554 0.352052429 0.119723641 0.489304544 0.389769565 -0.050341047 0.330170787 0.289774815 0.323746907 0.371229488 0.122846933 0.312036470 0.259095542 0.054362173 0.387691026 0.469955059 0.300432068 0.470371747 0.136665278 0.297346597 -0.011096153 0.194890090 0.253097364 0.118385966 0.197126462 0.155381194 0.068620572 0.332834283 0.565030491 0.597714604 0.095605151 0.564797835 0.078980662 0.155191074 0.162179931 0.156134392 0.101305200 0.212282390
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 3 35 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5