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194_6_100593883 Dupes Run TOTOPOL

Structure Data

Name

194_6_100593883

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

11.657

UC volume (Å³)

12353.519

avg. TD₁₀

467

Lattice Parameters

35.607

11.251

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 22 31 43 57 72 92 120 148 172 201 236 272
VS T1	4.4.4.8.4.16_{16}
CS T2	1 4 10 18 25 30 41 59 79 102 128 148 166 198 245 291
VS T2	4.4.5.8.5_{3}.8_{2}
CS T3	1 4 9 14 23 34 43 57 78 103 124 143 164 190 228 278
VS T3	4.4.4.8.5_{2}.16_{8}
CS T4	1 4 8 13 22 33 45 58 75 98 123 143 161 190 227 267
VS T4	4.4.4.4.5.0
CS T5	1 4 8 12 17 24 33 45 61 81 104 130 159 191 225 258
VS T5	4.4.4.6.4.8
CS T6	1 4 9 15 24 34 42 56 77 98 117 141 171 197 227 272
VS T6	4.4.4.8.8.16_{8}

Topological Spheres data

D_i	D_f	D_sf
21.91	21.26	4.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100593883_bgbmin.cif
# energy = 0.233764
#FD = 11.66 T-atoms/1000 Angstroms^3

_cell_length_a           35.6074
_cell_length_b           35.6074
_cell_length_c           11.2507
_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 0.43125 0.48453 0.00000
O O_11_1 0.45751 0.45751 0.00000
O O_11_2 0.46587 0.53413 -0.04756
O O_12_1 0.40517 0.48802 0.10800
O O_13_1 0.39071 0.45571 -0.09133
Si Si2 0.35328 0.47161 0.12850
O O_22_1 0.35489 0.49379 0.25000
O O_24_1 0.32904 0.42202 0.13846
O O_25_1 0.32186 0.48199 0.04291
Si Si3 0.40305 0.36300 0.11977
O O_33_1 0.39552 0.33943 0.25000
O O_34_1 0.38887 0.39975 0.13390
O O_34_2 0.32761 0.37198 -0.01274
Si Si4 0.33855 0.38430 0.12937
O O_44_1 0.31526 0.35275 0.25000
Si Si5 0.28740 0.49718 0.10262
O O_55_1 0.28596 0.49642 0.25000
O O_55_2 0.23643 0.47287 0.05463
O O_56_1 0.30927 0.54525 0.05355
Si Si6 0.33540 0.59035 0.11531
O O_66_1 0.34457 0.58222 0.25000
O O_66_2 0.38059 0.61941 0.04625
O O_66_3 0.30719 0.61438 0.11400

_iza_sc_Energy_eV_TO2 = 0.233764

_iza_sc_FrameworkDensity = 11.656600

_iza_sc_avgTD10 = 466.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 25 30 41 59 79 102 128 148 166 198 245 291 
1 4 9 15 24 34 42 56 77 98 117 141 171 197 227 272 
1 4 9 14 23 34 43 57 78 103 124 143 164 190 228 278 
1 4 8 13 22 33 45 58 75 98 123 143 161 190 227 267 
1 4 8 14 22 31 43 57 72 92 120 148 172 201 236 272 
1 4 8 12 17 24 33 45 61 81 104 130 159 191 225 258

loop_
_iza_sc_VertexSymbols
4.4.5.8.5_{3}.8_{2}
4.4.4.8.8.16_{8}
4.4.4.8.5_{2}.16_{8}
4.4.4.4.5.0
4.4.4.8.4.16_{16}
4.4.4.6.4.8

#MMJT_TO_anneal_parms 60 35.607353880 11.250726682 0.431246985 0.484534957 0.000000488 0.353279307 0.471611560 0.128495376 0.403050190 0.362998851 0.119774265 0.338549103 0.384304313 0.129372583 0.287402090 0.497180613 0.102622779 0.335398189 0.590345777 0.115312340 0.457508864 0.534129162 -0.047559452 0.405170822 0.488022403 0.108000262 0.390713767 0.455707594 -0.091333759 0.354890843 0.493794278 0.329037316 0.422019657 0.138463480 0.321862491 0.481993992 0.042910977 0.395520955 0.339433549 0.388874774 0.399753787 0.133896625 0.327605065 0.371977840 -0.012737050 0.315262511 0.352750746 0.285962560 0.496422151 0.472868093 0.054626204 0.309267375 0.545252857 0.053546119 0.344566823 0.582219290 0.619412147 0.046247396 0.614381537 0.114000626 0.233764380
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 7 3
# 3 26 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5