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194_6_100376196 Dupes Run TOTOPOL

Structure Data

Name

194_6_100376196

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

18.434

UC volume (Å³)

7811.646

avg. TD₁₀

911

Lattice Parameters

24.640

14.857

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 39 64 88 120 157 192 230 281 347 424 503 581
VS T1	4.5.5.8.5.12_{2}
CS T2	1 4 10 19 34 56 83 114 150 193 237 291 354 410 469 544
VS T2	4.5.4.8_{2}.5.8
CS T3	1 4 10 20 34 55 81 113 151 193 243 298 354 413 478 550
VS T3	4.5_{2}.4.8.8.8
CS T4	1 4 9 17 31 48 70 108 152 199 245 283 332 397 465 527
VS T4	4.5.4.8.4.8_{2}
CS T5	1 4 10 19 33 53 73 104 147 196 248 295 346 404 468 542
VS T5	4.5.4.8.5.8
CS T6	1 4 9 18 34 57 86 120 160 207 258 312 367 419 466 518
VS T6	4.4.4.8.6.8

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_100376196_bgbmin.cif
# energy = 0.500765
#FD = 18.43 T-atoms/1000 Angstroms^3

_cell_length_a           24.6399
_cell_length_b           24.6399
_cell_length_c           14.8571
_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 0.40824 0.47695 0.00001
O O_11_1 0.45140 0.45140 0.00000
O O_11_2 0.45164 0.54836 -0.03633
O O_12_1 0.40062 0.47242 0.10134
O O_13_1 0.42257 0.36411 0.07648
Si Si2 0.34520 0.43837 0.15570
O O_22_1 0.36669 0.46973 0.25000
O O_23_1 0.32444 0.36116 0.15735
O O_24_1 0.30143 0.46332 0.11244
Si Si3 0.36250 0.32113 0.14513
O O_33_1 0.38538 0.31728 0.25000
O O_35_1 0.31651 0.24754 0.10346
Si Si4 0.27742 0.43654 0.01553
O O_44_1 0.20859 0.41717 0.01358
O O_45_1 0.26584 0.36586 0.02354
O O_46_1 0.48468 0.30735 0.07259
Si Si5 0.21729 0.29494 0.00001
O O_55_1 0.23785 0.23785 0.00000
O O_55_2 0.13906 0.27813 0.00081
Si Si6 0.54139 0.33184 0.14732
O O_66_1 0.51775 0.33529 0.25000
O O_66_2 0.60045 0.39955 0.12062
O O_66_3 0.56714 0.28357 0.14865

_iza_sc_Energy_eV_TO2 = 0.500765

_iza_sc_FrameworkDensity = 18.434025

_iza_sc_avgTD10 = 909.833

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 48 70 108 152 199 245 283 332 397 465 527 
1 4 10 19 33 53 73 104 147 196 248 295 346 404 468 542 
1 4 10 19 34 56 83 114 150 193 237 291 354 410 469 544 
1 4 10 20 34 55 81 113 151 193 243 298 354 413 478 550 
1 4 11 21 39 64 88 120 157 192 230 281 347 424 503 581 
1 4 9 18 34 57 86 120 160 207 258 312 367 419 466 518

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8_{2}
4.5.4.8.5.8
4.5.4.8_{2}.5.8
4.5_{2}.4.8.8.8
4.5.5.8.5.12_{2}
4.4.4.8.6.8

#MMJT_TO_anneal_parms 59 24.639866443 14.857131951 0.408240230 0.476952637 0.000005784 0.345200750 0.438368964 0.155699392 0.362504454 0.321130891 0.145131265 0.277423905 0.436540374 0.015533987 0.217287371 0.294936339 0.000005564 0.541390482 0.331837024 0.147324888 0.451398011 0.548357969 -0.036332658 0.400620236 0.472423536 0.101344514 0.422565662 0.364109768 0.076479713 0.366694434 0.469731097 0.324439773 0.361163278 0.157351430 0.301425875 0.463322148 0.112439391 0.385382169 0.317283257 0.316512902 0.247539968 0.103459238 0.417172118 0.013583560 0.265843117 0.365858429 0.023543637 0.484682552 0.307348275 0.072590692 0.237852595 0.278127757 0.000806500 0.517748993 0.335287265 0.399552631 0.120615744 0.283569416 0.148646942 0.500764597
# 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 26 2
# 2 7 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 7 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5