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194_6_103167209 Dupes Run TOTOPOL

Structure Data

Name

194_6_103167209

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

24.004

UC volume (Å³)

5998.893

avg. TD₁₀

944

Lattice Parameters

15.541

28.682

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 62 96 130 164 207 266 339 412 477 545 629
VS T1	4.4.4.8.6.8
CS T2	1 4 9 17 30 50 79 116 155 191 228 277 342 416 493 571
VS T2	4.4.4.6.6.10
CS T3	1 4 9 17 31 54 84 116 150 191 240 295 359 434 519 610
VS T3	4.6.4.6.4.6
CS T4	1 4 10 20 34 56 86 118 154 199 253 310 367 434 513 593
VS T4	4.4.6.8.6.8_{2}
CS T5	1 4 10 21 37 59 88 124 169 221 277 336 400 473 555 643
VS T5	4.6.4.8.6.8
CS T6	1 4 10 21 37 57 82 114 155 203 256 318 385 448 514 598
VS T6	4.4.6.8_{3}.6.12_{3}

Topological Spheres data

D_i	D_f	D_sf
7.86	2.32	1.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103167209_bgbmin.cif
# energy = 0.217609
#FD = 24.00 T-atoms/1000 Angstroms^3

_cell_length_a           15.5406
_cell_length_b           15.5406
_cell_length_c           28.6817
_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 0.35819 0.47280 0.00340
O O_11_1 0.42269 0.42269 0.00000
O O_11_2 0.41594 0.58406 -0.01703
O O_12_1 0.32505 0.47120 0.05770
O O_13_1 0.39894 0.28046 0.03293
Si Si2 0.29711 0.40486 0.10502
O O_22_1 0.18680 0.37360 0.11863
O O_23_1 0.29253 0.30511 0.09345
O O_24_1 0.36842 0.45807 0.15093
Si Si3 0.37194 0.27339 0.08735
O O_33_1 0.32106 0.16053 0.10383
O O_35_1 0.46775 0.33924 0.11980
Si Si4 0.33928 0.48745 0.20192
O O_44_1 0.37117 0.45150 0.25000
O O_44_2 0.39300 0.60700 0.20281
O O_44_3 0.22122 0.44244 0.20370
Si Si5 0.46077 0.33203 0.17644
O O_55_1 0.55308 0.44692 0.19457
O O_55_2 0.48404 0.24202 0.19119
O O_56_1 0.33298 0.29084 0.18934
Si Si6 0.20423 0.20001 0.19518
O O_66_1 0.18776 0.18151 0.25000
O O_66_2 0.11279 0.22559 0.17958
O O_66_3 0.18429 0.09215 0.17414

_iza_sc_Energy_eV_TO2 = 0.217609

_iza_sc_FrameworkDensity = 24.004406

_iza_sc_avgTD10 = 942.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 54 84 116 150 191 240 295 359 434 519 610 
1 4 10 20 34 56 86 118 154 199 253 310 367 434 513 593 
1 4 10 21 37 57 82 114 155 203 256 318 385 448 514 598 
1 4 9 17 30 50 79 116 155 191 228 277 342 416 493 571 
1 4 10 21 37 59 88 124 169 221 277 336 400 473 555 643 
1 4 9 18 35 62 96 130 164 207 266 339 412 477 545 629

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.4.6.8.6.8_{2}
4.4.6.8_{3}.6.12_{3}
4.4.4.6.6.10
4.6.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 61 15.540597785 28.681737543 0.358192864 0.472799898 0.003401086 0.297107577 0.404858017 0.105017701 0.371937129 0.273391957 0.087345488 0.339281374 0.487446425 0.201921515 0.460769404 0.332033189 0.176438642 0.204228708 0.200010176 0.195183357 0.422686141 0.584056976 -0.017031988 0.325046326 0.471200769 0.057697162 0.398937569 0.280457848 0.032925133 0.373603996 0.118629368 0.292525114 0.305107569 0.093454123 0.368415198 0.458069006 0.150925884 0.160531271 0.103825176 0.467747920 0.339237767 0.119801774 0.371167431 0.451504319 0.606999497 0.202810046 0.442443199 0.203704574 0.446916489 0.194572158 0.242018110 0.191186112 0.332982613 0.290838505 0.189338563 0.187755691 0.181510266 0.225585110 0.179580310 0.092146588 0.174135457 0.217609404
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# 194
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# 18
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# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 37 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5