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194_6_100408391 Dupes Run TOTOPOL

Structure Data

Name

194_6_100408391

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

18.351

UC volume (Å³)

7846.821

avg. TD₁₀

830

Lattice Parameters

22.545

17.826

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 45 66 91 132 182 224 265 321 385 436 483
VS T1	4.5.4.6.4.10
CS T2	1 4 9 16 26 41 63 94 134 182 236 291 341 385 429 479
VS T2	4.4.4.10_{2}.6.6
CS T3	1 4 9 18 34 57 83 109 141 182 223 261 308 375 456 539
VS T3	4.5.4.8.4.12
CS T4	1 4 9 16 27 45 68 96 134 179 224 269 320 375 422 471
VS T4	4.4.4.5.6.10
CS T5	1 4 10 20 35 55 78 108 146 184 219 267 330 390 451 520
VS T5	4.4.5.8.10.12
CS T6	1 4 10 20 33 52 79 111 142 176 222 276 329 384 441 503
VS T6	4.4.5.8.8.10_{2}

Topological Spheres data

D_i	D_f	D_sf
10.70	6.46	2.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100408391_bgbmin.cif
# energy = 0.215376
#FD = 18.35 T-atoms/1000 Angstroms^3

_cell_length_a           22.5451
_cell_length_b           22.5451
_cell_length_c           17.8262
_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 0.46636 0.40501 0.05746
O O_11_1 0.44050 0.44050 0.00000
O O_11_2 0.55009 0.44991 0.05973
O O_12_1 0.43489 0.41777 0.13601
O O_13_1 0.43762 0.32453 0.02874
Si Si2 0.35644 0.36824 0.15976
O O_22_1 0.34470 0.37460 0.25000
O O_23_1 0.29844 0.37499 0.10435
O O_24_1 0.35734 0.30081 0.14286
Si Si3 0.26160 0.37583 0.02153
O O_33_1 0.19429 0.38858 0.03288
O O_35_1 0.23395 0.30056 -0.01942
Si Si4 0.34733 0.23097 0.16798
O O_44_1 0.37714 0.24485 0.25000
O O_44_2 0.37824 0.18912 0.12107
O O_45_1 0.26876 0.18981 0.16437
Si Si5 0.24099 0.18247 0.07915
O O_55_1 0.21392 0.10696 0.04683
O O_56_1 0.17426 0.19011 0.09476
Si Si6 0.13281 0.13734 0.16810
O O_66_1 0.15284 0.17608 0.25000
O O_66_2 0.05224 0.10449 0.15452
O O_66_3 0.14631 0.07315 0.17203

_iza_sc_Energy_eV_TO2 = 0.215376

_iza_sc_FrameworkDensity = 18.351338

_iza_sc_avgTD10 = 829.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 83 109 141 182 223 261 308 375 456 539 
1 4 10 20 33 52 79 111 142 176 222 276 329 384 441 503 
1 4 10 20 35 55 78 108 146 184 219 267 330 390 451 520 
1 4 9 16 27 45 68 96 134 179 224 269 320 375 422 471 
1 4 9 16 27 45 66 91 132 182 224 265 321 385 436 483 
1 4 9 16 26 41 63 94 134 182 236 291 341 385 429 479

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.12
4.4.5.8.8.10_{2}
4.4.5.8.10.12
4.4.4.5.6.10
4.5.4.6.4.10
4.4.4.10_{2}.6.6

#MMJT_TO_anneal_parms 60 22.545119249 17.826211295 0.466356096 0.405010016 0.057455190 0.356443599 0.368241498 0.159761640 0.261604202 0.375825889 0.021526711 0.347325048 0.230967186 0.167975026 0.240987780 0.182472510 0.079147762 0.132808020 0.137336141 0.168103034 0.440499991 0.449910325 0.059729543 0.434894419 0.417770830 0.136010321 0.437617488 0.324531962 0.028743764 0.344698406 0.374597205 0.298441670 0.374985072 0.104352307 0.357337050 0.300814089 0.142862760 0.388579447 0.032884900 0.233951099 0.300556164 -0.019422352 0.377144618 0.244851652 0.189118074 0.121071894 0.268756594 0.189811563 0.164371084 0.106959629 0.046829749 0.174264357 0.190112546 0.094755980 0.152840712 0.176083771 0.104487211 0.154523237 0.073154217 0.172028462 0.215376453
# 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 0 3
# 2 35 2
# 2 7 4
# 3 26 3
# 3 37 3
# 3 0 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5