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194_6_109773577 Dupes Run TOTOPOL

Structure Data

Name

194_6_109773577

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

24.111

UC volume (Å³)

5972.344

avg. TD₁₀

946

Lattice Parameters

21.938

14.329

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 76 111 154 195 238 292 358 426 489 562
VS T1	4.5.4.6.4.6
CS T2	1 4 10 22 42 68 97 129 168 215 265 319 384 458 538 622
VS T2	4.5.4.8_{2}.6.8_{2}
CS T3	1 4 10 21 39 60 87 124 162 206 257 309 369 442 515 589
VS T3	4.6.4.6.5.8_{2}
CS T4	1 4 12 25 38 60 93 130 170 209 255 316 380 444 521 603
VS T4	5.6.6.6.7.8_{2}
CS T5	1 4 10 22 38 55 72 95 135 193 257 314 367 428 499 572
VS T5	4.6.4.6.6.7_{2}
CS T6	1 4 11 23 38 54 80 115 150 194 245 302 367 435 503 577
VS T6	4.6.5.8_{4}.6.6

Topological Spheres data

D_i	D_f	D_sf
7.21	5.40	1.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109773577_bgbmin.cif
# energy = 0.250689
#FD = 24.11 T-atoms/1000 Angstroms^3

_cell_length_a           21.9378
_cell_length_b           21.9378
_cell_length_c           14.3294
_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 0.12770 0.12608 0.11174
O O_11_1 0.12633 0.12633 0.00000
O O_11_2 0.08001 0.16002 0.14997
O O_11_3 0.09010 0.04505 0.14547
O O_12_1 0.21213 0.16432 0.14312
Si Si2 0.28938 0.23490 0.13854
O O_22_1 0.31784 0.25631 0.25000
O O_23_1 0.26042 0.27996 0.09419
O O_24_1 0.34780 0.24205 0.05693
Si Si3 0.21618 0.30352 0.15032
O O_33_1 0.19431 0.26424 0.25000
O O_33_2 0.14829 0.29658 0.09519
O O_35_1 0.27277 0.38008 0.16392
Si Si4 0.28035 0.42549 0.00000
O O_44_1 0.22166 0.44332 0.04291
O O_45_1 0.35497 0.45595 0.06179
O O_46_1 0.47620 0.31770 0.08880
Si Si5 0.35614 0.42278 0.15716
O O_55_1 0.38510 0.47370 0.25000
O O_56_1 0.39897 0.37851 0.14298
Si Si6 0.47823 0.38430 0.14414
O O_66_1 0.49780 0.37800 0.25000
O O_66_2 0.54020 0.45980 0.10272

_iza_sc_Energy_eV_TO2 = 0.250689

_iza_sc_FrameworkDensity = 24.111138

_iza_sc_avgTD10 = 945.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 55 72 95 135 193 257 314 367 428 499 572 
1 4 11 23 38 54 80 115 150 194 245 302 367 435 503 577 
1 4 9 17 30 50 76 111 154 195 238 292 358 426 489 562 
1 4 12 25 38 60 93 130 170 209 255 316 380 444 521 603 
1 4 10 21 39 60 87 124 162 206 257 309 369 442 515 589 
1 4 10 22 42 68 97 129 168 215 265 319 384 458 538 622

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.7_{2}
4.6.5.8_{4}.6.6
4.5.4.6.4.6
5.6.6.6.7.8_{2}
4.6.4.6.5.8_{2}
4.5.4.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 60 21.937791821 14.329410442 0.127698678 0.126076145 0.111740061 0.289383955 0.234898766 0.138544606 0.216180443 0.303522942 0.150319285 0.280350269 0.425488209 0.000000205 0.356137349 0.422784202 0.157159451 0.478229663 0.384295350 0.144140124 0.126328336 0.160022073 0.149967374 0.045052452 0.145474259 0.212134681 0.164320655 0.143124334 0.317841995 0.256311141 0.260422633 0.279962557 0.094193678 0.347804804 0.242046042 0.056931100 0.194311064 0.264236040 0.296578721 0.095194065 0.272772621 0.380084734 0.163921078 0.443320495 0.042907041 0.354970920 0.455954013 0.061789023 0.476204588 0.317699643 0.088798448 0.385103435 0.473701020 0.398971677 0.378505387 0.142980143 0.497799284 0.377997276 0.459803877 0.102721159 0.250689143
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 0 5
# 5 26 5
# 5 34 5