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194_6_102731941 Dupes Run TOTOPOL

Structure Data

Name

194_6_102731941

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

18.952

UC volume (Å³)

7598.103

avg. TD₁₀

764

Lattice Parameters

13.862

45.657

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 34 50 75 109 142 163 181 218 285 365 426 460
VS T1	4.6.6.8_{7}.8_{4}.8_{6}
CS T2	1 4 9 19 36 54 67 82 114 163 213 251 275 306 373 464
VS T2	4.4.4.6.6_{2}.8
CS T3	1 4 8 12 19 35 62 96 131 164 197 233 274 321 376 441
VS T3	4.4.4.4.6.12
CS T4	1 4 8 16 33 53 67 83 115 159 203 241 273 313 381 466
VS T4	4.4.4.6_{2}.4.8_{7}
CS T5	1 4 9 17 29 47 73 104 135 164 196 238 288 339 388 440
VS T5	4.4.4.8.6.12
CS T6	1 4 10 20 34 52 72 94 122 160 206 251 292 334 384 444
VS T6	4.4.6.8.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
7.66	4.24	1.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102731941_bgbmin.cif
# energy = 0.246245
#FD = 18.95 T-atoms/1000 Angstroms^3

_cell_length_a           13.8622
_cell_length_b           13.8622
_cell_length_c           45.6573
_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 0.45883 0.33644 0.00030
O O_11_1 0.41529 0.41529 0.00000
O O_11_2 0.58382 0.41618 0.01582
O O_12_1 0.33876 0.25769 0.01852
O O_13_1 0.46396 0.32549 -0.03516
Si Si2 0.22923 0.22140 0.04143
O O_22_1 0.12090 0.24180 0.03213
O O_22_2 0.18057 0.09028 0.04975
O O_23_1 0.29832 0.29828 0.06912
Si Si3 0.36717 0.43380 0.06543
O O_33_1 0.50447 0.49553 0.06502
O O_34_1 0.33272 0.47715 0.09385
Si Si4 0.33278 0.45636 0.12891
O O_44_1 0.45453 0.54547 0.14202
O O_44_2 0.23783 0.47566 0.14405
O O_45_1 0.30483 0.32884 0.13525
Si Si5 0.22996 0.22670 0.15779
O O_55_1 0.10407 0.20815 0.15949
O O_55_2 0.22484 0.11242 0.14656
O O_56_1 0.28872 0.25871 0.19032
Si Si6 0.21527 0.21039 0.21996
O O_66_1 0.28910 0.25242 0.25000
O O_66_2 0.12626 0.25253 0.22041
O O_66_3 0.15089 0.07545 0.21876

_iza_sc_Energy_eV_TO2 = 0.246245

_iza_sc_FrameworkDensity = 18.951985

_iza_sc_avgTD10 = 763.167

loop_
_iza_sc_CoordinationSequence
1 4 8 16 33 53 67 83 115 159 203 241 273 313 381 466 
1 4 11 22 34 50 75 109 142 163 181 218 285 365 426 460 
1 4 9 19 36 54 67 82 114 163 213 251 275 306 373 464 
1 4 10 20 34 52 72 94 122 160 206 251 292 334 384 444 
1 4 9 17 29 47 73 104 135 164 196 238 288 339 388 440 
1 4 8 12 19 35 62 96 131 164 197 233 274 321 376 441

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{7}
4.6.6.8_{7}.8_{4}.8_{6}
4.4.4.6.6_{2}.8
4.4.6.8.6.12_{2}
4.4.4.8.6.12
4.4.4.4.6.12

#MMJT_TO_anneal_parms 61 13.862240995 45.657305374 0.458831713 0.336444321 0.000297536 0.229228105 0.221400873 0.041429202 0.367167946 0.433804936 0.065432650 0.332778486 0.456357134 0.128909930 0.229963694 0.226698568 0.157790411 0.215274490 0.210388044 0.219960991 0.415287231 0.416178128 0.015821801 0.338758815 0.257691719 0.018519885 0.463960235 0.325487994 -0.035164628 0.241802249 0.032130482 0.090284380 0.049750300 0.298317604 0.298279352 0.069120354 0.495533664 0.065020273 0.332724996 0.477152697 0.093847229 0.545469573 0.142017654 0.475664371 0.144046405 0.304827256 0.328841244 0.135246293 0.208145567 0.159489697 0.112421445 0.146561180 0.288715915 0.258714795 0.190316614 0.289099418 0.252423073 0.252529821 0.220408637 0.075447271 0.218758981 0.246244501
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 34 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5