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194_6_102250598 Dupes Run TOTOPOL

Structure Data

Name

194_6_102250598

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.072

UC volume (Å³)

6241.459

avg. TD₁₀

837

Lattice Parameters

18.568

20.904

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 53 75 105 144 185 230 285 342 400 465 538
VS T1	4.4.5.8.5.12
CS T2	1 4 10 18 32 50 72 103 140 185 231 277 334 403 476 541
VS T2	4.5_{2}.4.7.5_{2}.12
CS T3	1 4 10 20 33 52 80 112 150 188 229 282 344 408 473 549
VS T3	4.5.4.8.5.6
CS T4	1 4 9 17 27 40 61 96 136 171 204 249 308 371 437 507
VS T4	4.4.4.6.6.7_{2}
CS T5	1 4 10 20 31 46 72 101 134 179 228 272 324 390 456 519
VS T5	4.4.6.8.7.10
CS T6	1 4 9 18 33 54 82 111 135 168 219 276 334 401 471 533
VS T6	4.4.4.8.8.12_{8}

Topological Spheres data

D_i	D_f	D_sf
6.59	3.28	2.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102250598_bgbmin.cif
# energy = 0.270644
#FD = 23.07 T-atoms/1000 Angstroms^3

_cell_length_a           18.5680
_cell_length_b           18.5680
_cell_length_c           20.9038
_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 0.47530 0.37959 0.01208
O O_11_1 0.43121 0.43121 0.00000
O O_11_2 0.57043 0.42957 -0.01121
O O_12_1 0.47031 0.37562 0.08729
O O_13_1 0.42637 0.29338 -0.02732
Si Si2 0.44065 0.40703 0.14983
O O_22_1 0.52902 0.47098 0.18747
O O_24_1 0.38746 0.46077 0.13934
O O_25_1 0.37430 0.31152 0.17847
Si Si3 0.24515 0.33767 0.06428
O O_33_1 0.14903 0.29807 0.03571
O O_34_1 0.24077 0.34530 0.14109
O O_35_1 0.30293 0.28992 0.05925
Si Si4 0.29350 0.43246 0.17313
O O_44_1 0.29789 0.42161 0.25000
O O_44_2 0.24137 0.48274 0.15721
Si Si5 0.31917 0.24111 0.11796
O O_55_1 0.35568 0.17784 0.09892
O O_56_1 0.22423 0.18246 0.13232
Si Si6 0.14973 0.14788 0.07711
O O_66_1 0.17265 0.17265 0.00000
O O_66_2 0.08695 0.17391 0.10555
O O_66_3 0.09903 0.04951 0.08062

_iza_sc_Energy_eV_TO2 = 0.270644

_iza_sc_FrameworkDensity = 23.071643

_iza_sc_avgTD10 = 835.833

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 50 72 103 140 185 231 277 334 403 476 541 
1 4 10 21 36 53 75 105 144 185 230 285 342 400 465 538 
1 4 10 20 33 52 80 112 150 188 229 282 344 408 473 549 
1 4 9 18 33 54 82 111 135 168 219 276 334 401 471 533 
1 4 10 20 31 46 72 101 134 179 228 272 324 390 456 519 
1 4 9 17 27 40 61 96 136 171 204 249 308 371 437 507

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.7.5_{2}.12
4.4.5.8.5.12
4.5.4.8.5.6
4.4.4.8.8.12_{8}
4.4.6.8.7.10
4.4.4.6.6.7_{2}

#MMJT_TO_anneal_parms 59 18.567968606 20.903766811 0.475295812 0.379586642 0.012082115 0.440645535 0.407030257 0.149832827 0.245153951 0.337669354 0.064284527 0.293502020 0.432460065 0.173133112 0.319173300 0.241113858 0.117961393 0.149725921 0.147879054 0.077107653 0.431207090 0.429567187 -0.011211425 0.470307447 0.375619406 0.087286616 0.426368965 0.293380462 -0.027317241 0.470982188 0.187467849 0.387457678 0.460773668 0.139337154 0.374300449 0.311519639 0.178470079 0.298069412 0.035714985 0.240768218 0.345297390 0.141093276 0.302930072 0.289919096 0.059246803 0.297889570 0.421608941 0.482743501 0.157208002 0.177842477 0.098918336 0.224233794 0.182464269 0.132317290 0.172650575 0.173905873 0.105553841 0.049514503 0.080620304 0.270644314
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5