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191_6_21301s Dupes Run TOTOPOL

Structure Data

Name

191_6_21301s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

6.182

UC volume (Å³)

17469.560

avg. TD₁₀

426

Lattice Parameters

58.070

5.982

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 27 37 47 57 66 77 91 105 118 132 152 183
VS T1	4.4.4.6.12.0
CS T2	1 4 9 16 24 34 44 52 64 84 102 111 120 132 144 159
VS T2	4.6.4.6.4.9
CS T3	1 4 7 12 21 28 39 57 71 81 91 107 128 140 152 169
VS T3	3.4.4.9.4.9
CS T4	1 4 9 15 24 33 42 54 67 79 95 116 126 132 146 164
VS T4	4.6.4.9.4.9
CS T5	1 4 9 15 22 33 48 60 71 83 94 107 122 143 169 183
VS T5	4.4.4.6.8_{2}.9
CS T6	1 4 7 11 19 28 38 54 69 81 91 101 119 145 160 170
VS T6	3.4.4.6.4.9

Topological Spheres data

D_i	D_f	D_sf
51.41	51.33	2.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_21301s_bgbmin.cif
# energy = 0.401171
#FD = 6.18 T-atoms/1000 Angstroms^3

_cell_length_a           58.0696
_cell_length_b           58.0696
_cell_length_c           5.9821
_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 0.60151 0.27677 0.24251
O O_11_1 0.61883 0.28548 0.00000
O O_11_2 0.61601 0.28192 0.50000
O O_11_3 0.58513 0.29256 0.24575
O O_12_1 0.58015 0.24523 0.20943
Si Si2 0.58252 0.21947 0.26542
O O_22_1 0.59149 0.22856 0.50000
O O_22_2 0.60902 0.21803 0.20011
O O_23_1 0.55392 0.19100 0.28916
Si Si3 0.55607 0.16502 0.23874
O O_33_1 0.56392 0.17338 0.00000
O O_33_2 0.58255 0.16511 0.30157
O O_34_1 0.52993 0.13488 0.21850
Si Si4 0.53098 0.11834 0.00000
O O_44_1 0.55936 0.11873 0.00000
O O_45_1 0.50676 0.08738 0.00000
Si Si5 0.50015 0.05628 0.00000
O O_55_1 0.52845 0.05689 0.00000
O O_56_1 0.48554 0.04372 0.24960
Si Si6 0.48844 0.03190 0.50000
O O_66_1 0.46722 0.00000 0.50000
O O_66_2 0.51751 0.03502 0.50000

_iza_sc_Energy_eV_TO2 = 0.401171

_iza_sc_FrameworkDensity = 6.182217

_iza_sc_avgTD10 = 424.556

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 37 47 57 66 77 91 105 118 132 152 183 
1 4 9 15 22 33 48 60 71 83 94 107 122 143 169 183 
1 4 7 11 19 28 38 54 69 81 91 101 119 145 160 170 
1 4 7 12 21 28 39 57 71 81 91 107 128 140 152 169 
1 4 9 15 24 33 42 54 67 79 95 116 126 132 146 164 
1 4 9 16 24 34 44 52 64 84 102 111 120 132 144 159

loop_
_iza_sc_VertexSymbols
4.4.4.6.12.0
4.4.4.6.8_{2}.9
3.4.4.6.4.9
3.4.4.9.4.9
4.6.4.9.4.9
4.6.4.6.4.9

#MMJT_TO_anneal_parms 49 58.069584537 5.982069530 0.601511748 0.276772854 0.242505426 0.582521568 0.219474509 0.265422245 0.556071803 0.165017145 0.238740701 0.530979367 0.118339828 0.500146129 0.056279142 0.488443366 0.031898451 0.618826659 0.285477028 0.616010391 0.281921555 0.292564077 0.245749628 0.580148921 0.245231838 0.209427996 0.591494086 0.228559322 0.218034433 0.200105242 0.553920020 0.191001346 0.289157725 0.563916405 0.173378939 0.165108237 0.301568569 0.529928376 0.134883997 0.218498579 0.118728629 0.506755537 0.087376330 0.056890591 0.485540311 0.043722056 0.249602591 0.467218438 0.035022423 0.401171171
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 34 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 2
# 2 33 2
# 2 46 2
# 2 0 3
# 3 21 3
# 3 0 4
# 4 21 4
# 4 0 5
# 5 12 5
# 5 22 5