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194_6_147624702 Dupes Run TOTOPOL

Structure Data

Name

194_6_147624702

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

22.431

UC volume (Å³)

6419.546

avg. TD₁₀

716

Lattice Parameters

21.257

16.405

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412
VS T1	4.6_{2}.4.8_{3}.8_{2}.8_{2}
CS T2	1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403
VS T2	4.4.4.6.6.12
CS T3	1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406
VS T3	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_147624702_bgbmin.cif
# energy = 0.740523
#FD = 22.43 T-atoms/1000 Angstroms^3

_cell_length_a           21.2571
_cell_length_b           21.2571
_cell_length_c           16.4046
_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 0.24591 0.36059 0.16536
O O_11_1 0.21908 0.31185 0.25000
O O_11_2 0.20609 0.41218 0.16735
O O_12_1 0.33893 0.39964 0.17438
O O_13_1 0.21851 0.31345 0.07950
Si Si2 0.40919 0.44662 0.11990
O O_22_1 0.47292 0.52708 0.15456
O O_24_1 0.34809 0.44903 0.07390
O O_24_2 0.44446 0.40650 0.06476
Si Si3 0.25936 0.19775 0.00001
O O_33_1 0.21913 0.10957 0.00419
O O_35_1 0.33386 0.23537 0.04400
O O_35_2 0.22566 0.22414 -0.07915
Si Si4 0.37714 0.48464 0.00003
O O_44_1 0.43187 0.56813 0.01589
O O_46_1 0.31911 0.47750 -0.07196
Si Si5 0.28969 0.21715 0.12064
O O_55_1 0.26960 0.13480 0.15190
O O_56_1 0.35284 0.28329 0.17047
Si Si6 0.43437 0.28976 0.16321
O O_66_1 0.47807 0.32779 0.25000
O O_66_2 0.41676 0.20838 0.16825

_iza_sc_Energy_eV_TO2 = 0.740523

_iza_sc_FrameworkDensity = 22.431463

_iza_sc_avgTD10 = 715.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412 
1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406 
1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403 
1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406 
1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403 
1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.8_{2}.8_{2}
4.6.4.6.4.8
4.4.4.6.6.12
4.6.4.6.4.8
4.4.4.6.6.12
4.6_{2}.4.8_{3}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 60 21.257100415 16.404621645 0.245914683 0.360591337 0.165363409 0.409192939 0.446623231 0.119901280 0.259361660 0.197748311 0.000007248 0.377136732 0.484644066 0.000029386 0.289688443 0.217152383 0.120636423 0.434369701 0.289759477 0.163209586 0.219083117 0.311854408 0.412175235 0.167348846 0.338932760 0.399639900 0.174376003 0.218506091 0.313449586 0.079504390 0.527083859 0.154558030 0.348087212 0.449034212 0.073898777 0.444463391 0.406497051 0.064757556 0.109565451 0.004191099 0.333864962 0.235366628 0.043995202 0.225656009 0.224138586 -0.079153348 0.568133332 0.015894090 0.319109165 0.477501960 -0.071955570 0.134800649 0.151903908 0.352842080 0.283289713 0.170468866 0.478067164 0.327789653 0.208379160 0.168254734 0.740522958
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 26 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 7 3
# 2 37 2
# 2 0 4
# 2 7 4
# 3 34 3
# 3 7 5
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5