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194_6_104647648 Dupes Run TOTOPOL

Structure Data

Name

194_6_104647648

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

22.071

UC volume (Å³)

6524.444

avg. TD₁₀

845

Lattice Parameters

23.042

14.190

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 48 73 106 143 182 222 268 329 391 441 501
VS T1	4.4.4.12_{2}.6_{2}.8_{2}
CS T2	1 4 8 14 25 42 67 101 138 173 210 254 306 368 437 501
VS T2	4.4.4.6.4.8_{2}
CS T3	1 4 9 17 30 49 77 114 152 188 228 276 331 390 451 517
VS T3	4.4.4.8.6.10
CS T4	1 4 10 21 37 57 81 110 144 181 222 272 334 403 471 537
VS T4	4.6.4.8.6.6
CS T5	1 4 10 18 31 52 77 106 140 180 227 276 326 383 447 517
VS T5	4.6.4.8.6.6_{2}
CS T6	1 4 9 17 30 51 80 113 148 185 225 271 327 392 457 516
VS T6	4.6.4.8.4.10

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_104647648_bgbmin.cif
# energy = 0.675641
#FD = 22.07 T-atoms/1000 Angstroms^3

_cell_length_a           23.0419
_cell_length_b           23.0419
_cell_length_c           14.1898
_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 0.45737 0.40297 0.00002
O O_11_1 0.38197 0.38197 0.00000
O O_11_2 0.52839 0.47161 0.03240
O O_12_1 0.46277 0.34610 -0.01129
O O_13_1 0.41062 0.43301 0.10671
Si Si2 0.41814 0.27393 0.00021
O O_23_1 0.41158 0.30248 0.10210
O O_24_1 0.34927 0.23905 -0.06591
O O_25_1 0.29635 0.48353 0.06446
Si Si3 0.38451 0.35335 0.14562
O O_33_1 0.41200 0.36549 0.25000
O O_34_1 0.30446 0.30509 0.14949
Si Si4 0.23045 0.29077 0.14154
O O_44_1 0.20925 0.29981 0.25000
O O_46_1 0.18264 0.21068 0.10285
Si Si5 0.33103 0.53957 0.14596
O O_55_1 0.32787 0.50735 0.25000
O O_55_2 0.40807 0.59193 0.11768
O O_55_3 0.28963 0.57925 0.15080
Si Si6 0.12984 0.13047 0.13659
O O_66_1 0.13000 0.12983 0.25000
O O_66_2 0.05407 0.10813 0.10325
O O_66_3 0.15244 0.07622 0.10071

_iza_sc_Energy_eV_TO2 = 0.675641

_iza_sc_FrameworkDensity = 22.071014

_iza_sc_avgTD10 = 844.333

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 67 101 138 173 210 254 306 368 437 501 
1 4 10 18 31 52 77 106 140 180 227 276 326 383 447 517 
1 4 9 18 31 48 73 106 143 182 222 268 329 391 441 501 
1 4 9 17 30 49 77 114 152 188 228 276 331 390 451 517 
1 4 10 21 37 57 81 110 144 181 222 272 334 403 471 537 
1 4 9 17 30 51 80 113 148 185 225 271 327 392 457 516

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8_{2}
4.6.4.8.6.6_{2}
4.4.4.12_{2}.6_{2}.8_{2}
4.4.4.8.6.10
4.6.4.8.6.6
4.6.4.8.4.10

#MMJT_TO_anneal_parms 60 23.041853561 14.189750052 0.457371563 0.402971587 0.000017802 0.418139941 0.273934294 0.000207742 0.384512719 0.353349649 0.145619141 0.230451021 0.290769429 0.141538081 0.331034465 0.539574901 0.145960160 0.129839693 0.130467236 0.136590391 0.381970892 0.471612657 0.032400706 0.462768806 0.346103684 -0.011291699 0.410617100 0.433006478 0.106707072 0.411577824 0.302482920 0.102102795 0.349271701 0.239050957 -0.065911643 0.296353512 0.483526115 0.064455957 0.412002526 0.365491388 0.304459925 0.305086167 0.149491647 0.209251605 0.299812013 0.182637680 0.210675806 0.102845138 0.327869081 0.507351574 0.591931026 0.117677600 0.579254727 0.150802238 0.130002536 0.129831052 0.108133673 0.103247727 0.076220699 0.100714026 0.675640934
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 7 3
# 1 7 4
# 2 26 2
# 2 0 3
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5