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194_6_100121648 Dupes Run TOTOPOL

Structure Data

Name

194_6_100121648

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.061

UC volume (Å³)

6837.223

avg. TD₁₀

914

Lattice Parameters

22.804

15.182

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 68 96 134 183 241 305 370 429 479 527
VS T1	4.4.4.8.6.8_{2}
CS T2	1 4 10 20 36 58 81 110 148 190 241 299 361 433 506 576
VS T2	4.4.6.8_{3}.8_{2}.8_{4}
CS T3	1 4 9 18 35 61 92 127 170 217 260 304 359 427 506 590
VS T3	4.4.4.8_{3}.8.8_{2}
CS T4	1 4 10 22 38 58 91 131 166 201 242 295 361 429 504 593
VS T4	4.4.6_{2}.8.6_{2}.8
CS T5	1 4 10 21 36 56 84 118 159 211 271 333 392 443 493 551
VS T5	4.6_{2}.4.10_{2}.6.6_{2}
CS T6	1 4 9 18 32 49 70 96 130 178 234 289 344 402 467 538
VS T6	4.4.4.8_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
8.02	6.11	3.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100121648_bgbmin.cif
# energy = 0.284165
#FD = 21.06 T-atoms/1000 Angstroms^3

_cell_length_a           22.8041
_cell_length_b           22.8041
_cell_length_c           15.1818
_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 0.39336 0.47426 0.00000
O O_11_1 0.43880 0.43880 0.00000
O O_11_2 0.44406 0.55594 0.00044
O O_12_1 0.34048 0.45286 0.08486
O O_13_1 0.35832 0.45030 -0.09898
Si Si2 0.27093 0.41090 0.14412
O O_22_1 0.28664 0.40667 0.25000
O O_22_2 0.22208 0.44416 0.13462
O O_24_1 0.33659 0.23199 -0.09888
Si Si3 0.39068 0.29149 0.14985
O O_33_1 0.41152 0.27465 0.25000
O O_34_1 0.36943 0.24045 0.07001
O O_35_1 0.31618 0.28134 0.16037
Si Si4 0.30408 0.21659 0.00000
O O_44_1 0.26504 0.26504 0.00000
O O_44_2 0.26128 0.13064 -0.00100
Si Si5 0.25695 0.19698 0.16556
O O_55_1 0.21460 0.18754 0.25000
O O_55_2 0.28343 0.14172 0.16713
O O_56_1 0.19638 0.17286 0.10440
Si Si6 0.12047 0.12109 0.10231
O O_66_1 0.10756 0.10756 0.00000
O O_66_2 0.07610 0.15221 0.14221
O O_66_3 0.10463 0.05232 0.15289

_iza_sc_Energy_eV_TO2 = 0.284165

_iza_sc_FrameworkDensity = 21.061199

_iza_sc_avgTD10 = 912.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 58 91 131 166 201 242 295 361 429 504 593 
1 4 9 18 35 61 92 127 170 217 260 304 359 427 506 590 
1 4 10 20 36 58 81 110 148 190 241 299 361 433 506 576 
1 4 10 21 36 56 84 118 159 211 271 333 392 443 493 551 
1 4 9 18 32 49 70 96 130 178 234 289 344 402 467 538 
1 4 9 17 29 46 68 96 134 183 241 305 370 429 479 527

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.4.8_{3}.8.8_{2}
4.4.6.8_{3}.8_{2}.8_{4}
4.6_{2}.4.10_{2}.6.6_{2}
4.4.4.8_{2}.6.8
4.4.4.8.6.8_{2}

#MMJT_TO_anneal_parms 59 22.804115663 15.181766115 0.393363988 0.474257912 0.000000049 0.270934789 0.410898858 0.144121319 0.390678224 0.291486905 0.149852635 0.304077449 0.216585385 0.000000613 0.256946975 0.196981049 0.165560832 0.120465343 0.121090322 0.102314978 0.438804173 0.555939720 0.000435277 0.340484934 0.452856559 0.084860522 0.358315266 0.450298221 -0.098975885 0.286642469 0.406667169 0.444156475 0.134617343 0.336591857 0.231989161 -0.098878179 0.411522402 0.274651992 0.369425760 0.240448731 0.070012376 0.316184741 0.281336049 0.160365067 0.265037913 0.130638297 -0.001004204 0.214599364 0.187535400 0.141717206 0.167128661 0.196380374 0.172858745 0.104404416 0.107555488 0.152208769 0.142206618 0.052317329 0.152894453 0.284164847
# 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 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5