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194_6_102046577 Dupes Run TOTOPOL

Structure Data

Name

194_6_102046577

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

15.374

UC volume (Å³)

9366.207

avg. TD₁₀

552

Lattice Parameters

25.154

17.093

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 40 55 70 89 114 144 178 218 262 300 328
VS T1	4.4.4.12.6.6
CS T2	1 4 8 14 24 35 48 69 92 109 130 167 210 242 273 323
VS T2	4.4.4.6.4.6_{2}
CS T3	1 4 9 18 29 36 45 65 91 115 136 162 202 248 291 341
VS T3	4.4.4.6.8.24
CS T4	1 4 10 18 26 38 53 67 85 109 137 167 199 240 288 332
VS T4	4.4.6.8_{2}.8.8_{2}
CS T5	1 4 9 16 25 36 49 64 84 112 143 171 201 244 297 343
VS T5	4.4.4.8_{4}.6.6
CS T6	1 4 9 17 27 38 54 74 91 109 139 177 211 243 283 332
VS T6	4.4.4.12.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
14.99	14.42	2.60

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102046577_bgbmin.cif
# energy = 0.264336
#FD = 15.37 T-atoms/1000 Angstroms^3

_cell_length_a           25.1538
_cell_length_b           25.1538
_cell_length_c           17.0933
_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 0.41544 0.47097 0.00000
O O_11_1 0.40276 0.40276 0.00000
O O_11_2 0.47763 0.52237 0.03895
O O_12_1 0.36998 0.47393 0.04793
O O_13_1 0.47914 0.41105 0.09526
Si Si2 0.38356 0.48686 0.13666
O O_22_1 0.44785 0.55215 0.16149
O O_23_1 0.38246 0.42101 0.16498
O O_24_1 0.32328 0.49525 0.14474
Si Si3 0.42275 0.38166 0.16082
O O_33_1 0.44916 0.38450 0.25000
O O_35_1 0.38170 0.30652 0.13243
Si Si4 0.32928 0.54625 0.07245
O O_44_1 0.39856 0.60144 0.07168
O O_44_2 0.28752 0.57504 0.09707
O O_46_1 0.52313 0.31456 0.01896
Si Si5 0.41199 0.26319 0.16259
O O_55_1 0.38696 0.24575 0.25000
O O_55_2 0.39401 0.19700 0.11792
O O_56_1 0.48671 0.30780 0.16514
Si Si6 0.54666 0.32993 0.10908
O O_66_1 0.59713 0.40287 0.11984
O O_66_2 0.57834 0.28917 0.13122

_iza_sc_Energy_eV_TO2 = 0.264336

_iza_sc_FrameworkDensity = 15.374391

_iza_sc_avgTD10 = 550.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 35 48 69 92 109 130 167 210 242 273 323 
1 4 9 17 27 38 54 74 91 109 139 177 211 243 283 332 
1 4 10 18 26 38 53 67 85 109 137 167 199 240 288 332 
1 4 9 16 26 40 55 70 89 114 144 178 218 262 300 328 
1 4 9 18 29 36 45 65 91 115 136 162 202 248 291 341 
1 4 9 16 25 36 49 64 84 112 143 171 201 244 297 343

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.4.4.12.6.6_{2}
4.4.6.8_{2}.8.8_{2}
4.4.4.12.6.6
4.4.4.6.8.24
4.4.4.8_{4}.6.6

#MMJT_TO_anneal_parms 60 25.153843650 17.093272895 0.415444189 0.470966444 0.000000292 0.383560169 0.486864567 0.136660262 0.422751931 0.381655573 0.160815946 0.329279283 0.546246054 0.072446510 0.411991183 0.263190630 0.162587313 0.546655482 0.329930250 0.109081639 0.402762772 0.522373320 0.038947998 0.369977834 0.473930039 0.047927719 0.479138835 0.411045810 0.095264558 0.552146173 0.161485567 0.382462427 0.421008932 0.164976823 0.323277066 0.495245401 0.144736594 0.449159111 0.384504695 0.381697407 0.306522559 0.132428042 0.601440725 0.071680275 0.575042832 0.097071135 0.523125666 0.314557321 0.018961101 0.386956065 0.245751267 0.197003678 0.117916618 0.486710876 0.307796503 0.165141676 0.402869200 0.119843630 0.289168870 0.131220717 0.264336109
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# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 37 4
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