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191_6_372197 Dupes Run TOTOPOL

Structure Data

Name

191_6_372197

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

6.253

UC volume (Å³)

17271.814

avg. TD₁₀

379

Lattice Parameters

56.139

6.328

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 25 33 42 50 61 75 87 98 111 127 143 155
VS T1	3.8_{2}.4.8_{2}.6.0
CS T2	1 4 7 11 18 26 38 47 57 70 85 95 108 126 141 151
VS T2	3.6.4.4.4.12
CS T3	1 4 9 15 21 28 37 50 63 74 85 100 114 126 138 156
VS T3	3.4.6.16_{4}.6.16_{4}
CS T4	1 4 7 9 12 20 33 50 67 82 93 102 113 128 146 165
VS T4	3.6.4.4.4.16_{4}
CS T5	1 4 7 9 15 27 39 49 60 70 82 100 116 126 138 156
VS T5	3.4.4.12.4.12
CS T6	1 4 7 11 16 21 32 49 66 77 88 101 114 126 140 158
VS T6	3.4.4.16_{4}.4.16_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_372197_bgbmin.cif
# energy = 0.285933
#FD = 6.25 T-atoms/1000 Angstroms^3

_cell_length_a           56.1393
_cell_length_b           56.1393
_cell_length_c           6.3281
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50599 0.13088 0.25212
O O_11_1 0.49251 0.13053 0.00000
O O_11_2 0.49677 0.13780 0.50000
O O_12_1 0.50297 0.10097 0.29871
O O_14_1 0.53865 0.15250 0.21288
Si Si2 0.51357 0.08089 0.22330
O O_22_1 0.52264 0.09294 0.00000
O O_22_2 0.54253 0.08507 0.30938
O O_25_1 0.48910 0.04847 0.20682
Si Si3 0.61264 0.27954 0.23003
O O_33_1 0.62097 0.28816 0.00000
O O_33_2 0.64143 0.28285 0.31016
O O_33_3 0.60421 0.30210 0.30613
O O_36_1 0.58758 0.24739 0.21111
Si Si4 0.55542 0.16853 0.00000
O O_44_1 0.58516 0.17033 0.00000
O O_46_1 0.55938 0.19942 0.00000
Si Si5 0.48671 0.03021 0.00000
O O_55_1 0.45882 0.00000 0.00000
O O_55_2 0.51331 0.02662 0.00000
Si Si6 0.58638 0.22998 0.00000
O O_66_1 0.61340 0.22679 0.00000

_iza_sc_Energy_eV_TO2 = 0.285933

_iza_sc_FrameworkDensity = 6.252981

_iza_sc_TD10 = 378.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 25 33 42 50 61 75 87 98 111 127 143 155 
1 4 7 11 18 26 38 47 57 70 85 95 108 126 141 151 
1 4 7 9 12 20 33 50 67 82 93 102 113 128 146 165 
1 4 9 15 21 28 37 50 63 74 85 100 114 126 138 156 
1 4 7 9 15 27 39 49 60 70 82 100 116 126 138 156 
1 4 7 11 16 21 32 49 66 77 88 101 114 126 140 158

loop_
_iza_sc_VertexSymbols
3.8_{2}.4.8_{2}.6.0
3.6.4.4.4.12
3.6.4.4.4.16_{4}
3.4.6.16_{4}.6.16_{4}
3.4.4.12.4.12
3.4.4.16_{4}.4.16_{4}

#MMJT_TO_anneal_parms 49 56.139272172 6.328087497 0.505993471 0.130881219 0.252116434 0.513568928 0.080888372 0.223298996 0.612639325 0.279540840 0.230026187 0.555419951 0.168528052 0.486707023 0.030211522 0.586381589 0.229977754 0.492508851 0.130525059 0.496767057 0.137804891 0.502969415 0.100973361 0.298708700 0.538649830 0.152497825 0.212876510 0.522639204 0.092944042 0.085067470 0.309382303 0.489096179 0.048466136 0.206820941 0.620967742 0.288156438 0.282853598 0.310157363 0.302102769 0.306133675 0.587584454 0.247390942 0.211106282 0.170326900 0.559377741 0.199424299 0.458815725 0.026618368 0.226792942 0.285932892
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 33 1
# 1 46 1
# 1 0 4
# 2 33 2
# 2 46 2
# 2 47 2
# 2 0 5
# 3 21 3
# 3 0 5
# 4 11 4
# 4 21 4
# 5 21 5