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194_6_100104768 Dupes Run TOTOPOL

Structure Data

Name

194_6_100104768

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

21.943

UC volume (Å³)

6562.475

avg. TD₁₀

1000

Lattice Parameters

22.253

15.303

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 65 101 140 175 211 254 309 378 453 524 603
VS T1	4.5.6.8.8.8_{2}
CS T2	1 4 10 21 37 55 75 106 154 213 277 342 404 460 509 559
VS T2	4.6_{2}.4.8_{3}.6.6
CS T3	1 4 11 23 40 60 85 121 164 215 274 334 391 445 500 566
VS T3	4.6.5.8_{2}.6.6_{2}
CS T4	1 4 10 21 40 67 95 127 173 223 268 316 371 436 517 608
VS T4	4.5.4.6.6_{2}.8_{2}
CS T5	1 4 11 23 37 57 85 115 155 209 266 325 385 444 503 566
VS T5	4.6_{2}.5.8_{4}.6.8_{4}
CS T6	1 4 10 22 42 68 96 128 170 218 265 314 372 443 527 612
VS T6	4.5.4.8_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
6.79	5.94	2.75

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100104768_bgbmin.cif
# energy = 0.295433
#FD = 21.94 T-atoms/1000 Angstroms^3

_cell_length_a           22.2525
_cell_length_b           22.2525
_cell_length_c           15.3031
_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 0.38560 0.46836 0.00788
O O_11_1 0.40794 0.40794 0.00000
O O_11_2 0.45592 0.54408 0.00371
O O_12_1 0.34731 0.46121 0.10473
O O_13_1 0.33355 0.46412 -0.07241
Si Si2 0.26988 0.40756 0.14602
O O_22_1 0.27401 0.38523 0.25000
O O_22_2 0.22197 0.44395 0.14475
O O_24_1 0.23690 0.34461 0.07449
Si Si3 0.42153 0.28760 0.15869
O O_33_1 0.46417 0.32101 0.25000
O O_33_2 0.41021 0.20511 0.15465
O O_35_1 0.35048 0.30219 0.16444
Si Si4 0.28397 0.20187 0.00000
O O_44_1 0.24547 0.24547 0.00000
O O_44_2 0.23948 0.11974 -0.02349
O O_45_1 0.30569 0.20731 0.08963
Si Si5 0.28090 0.23043 0.16352
O O_55_1 0.28163 0.19475 0.25000
O O_56_1 0.19889 0.21374 0.15006
Si Si6 0.13550 0.13602 0.10774
O O_66_1 0.13070 0.13070 0.00000
O O_66_2 0.06084 0.12167 0.14402
O O_66_3 0.14828 0.07414 0.14280

_iza_sc_Energy_eV_TO2 = 0.295433

_iza_sc_FrameworkDensity = 21.942917

_iza_sc_avgTD10 = 999.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 65 101 140 175 211 254 309 378 453 524 603 
1 4 10 22 42 68 96 128 170 218 265 314 372 443 527 612 
1 4 10 21 40 67 95 127 173 223 268 316 371 436 517 608 
1 4 11 23 40 60 85 121 164 215 274 334 391 445 500 566 
1 4 11 23 37 57 85 115 155 209 266 325 385 444 503 566 
1 4 10 21 37 55 75 106 154 213 277 342 404 460 509 559

loop_
_iza_sc_VertexSymbols
4.5.6.8.8.8_{2}
4.5.4.8_{2}.6.8
4.5.4.6.6_{2}.8_{2}
4.6.5.8_{2}.6.6_{2}
4.6_{2}.5.8_{4}.6.8_{4}
4.6_{2}.4.8_{3}.6.6

#MMJT_TO_anneal_parms 59 22.252491086 15.303128320 0.385604381 0.468364257 0.007876233 0.269883249 0.407562404 0.146017495 0.421527730 0.287602858 0.158686314 0.283974535 0.201865496 0.000000023 0.280901876 0.230429180 0.163522126 0.135497844 0.136020834 0.107735359 0.407935274 0.544076741 0.003709809 0.347309672 0.461207018 0.104730828 0.333552295 0.464120462 -0.072413559 0.274013724 0.385234460 0.443948254 0.144747773 0.236899482 0.344608894 0.074493480 0.464172558 0.321005213 0.205107413 0.154647343 0.350480718 0.302192526 0.164438726 0.245469877 0.119742060 -0.023494175 0.305690317 0.207307655 0.089634946 0.281631248 0.194751530 0.198887749 0.213742779 0.150059474 0.130695008 0.121673470 0.144023584 0.074140788 0.142799593 0.295433034
# 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 37 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5