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191_6_100509 Dupes Run TOTOPOL

Structure Data

Name

191_6_100509

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

5.167

UC volume (Å³)

20902.755

avg. TD₁₀

328

Lattice Parameters

55.943

7.712

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 19 25 33 44 52 59 70 85 94 104 120 133
VS T1	4.5.4.16_{4}.4.16_{4}
CS T2	1 4 9 14 20 28 34 39 47 59 71 81 93 108 121 129
VS T2	4.5.4.5.4.8
CS T3	1 4 9 14 19 27 35 39 48 62 72 80 93 109 121 129
VS T3	4.5.4.5.4.16_{4}
CS T4	1 4 9 16 22 26 32 42 50 56 70 85 94 104 118 135
VS T4	4.5.4.8.4.8
CS T5	1 4 7 9 12 19 30 44 58 69 77 84 93 108 122 137
VS T5	3.6.4.4.4.16_{4}
CS T6	1 4 7 11 15 19 29 44 57 62 71 87 96 100 118 140
VS T6	3.4.4.16_{4}.4.16_{4}

Topological Spheres data

D_i	D_f	D_sf
49.45	48.96	3.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_100509_bgbmin.cif
# energy = 0.047609
#FD = 5.17 T-atoms/1000 Angstroms^3

_cell_length_a           55.9432
_cell_length_b           55.9432
_cell_length_c           7.7122
_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 0.61424 0.28091 0.19766
O O_11_1 0.62243 0.28922 0.00000
O O_11_2 0.64068 0.28136 0.29378
O O_11_3 0.60612 0.30306 0.28122
O O_14_1 0.58823 0.24921 0.17492
Si Si2 0.50659 0.07086 0.19519
O O_22_1 0.49421 0.06347 0.00000
O O_22_2 0.53588 0.07175 0.20136
O O_23_1 0.51098 0.10080 0.25065
O O_26_1 0.48528 0.04744 0.32843
Si Si3 0.53656 0.13075 0.30534
O O_33_1 0.53161 0.13836 0.50000
O O_33_2 0.56489 0.12977 0.30004
O O_35_1 0.53879 0.15405 0.17120
Si Si4 0.58726 0.23205 0.00000
O O_44_1 0.61447 0.22894 0.00000
O O_45_1 0.56032 0.20135 0.00000
Si Si5 0.55612 0.17030 0.00000
O O_55_1 0.58583 0.17166 0.00000
Si Si6 0.48684 0.03149 0.50000
O O_66_1 0.46120 0.00000 0.50000
O O_66_2 0.51560 0.03120 0.50000

_iza_sc_Energy_eV_TO2 = 0.047609

_iza_sc_FrameworkDensity = 5.166754

_iza_sc_TD10 = 326.778

loop_
_iza_sc_CoordinationSequence
1 4 7 9 12 19 30 44 58 69 77 84 93 108 122 137 
1 4 9 14 20 28 34 39 47 59 71 81 93 108 121 129 
1 4 9 14 19 27 35 39 48 62 72 80 93 109 121 129 
1 4 7 11 15 19 29 44 57 62 71 87 96 100 118 140 
1 4 9 14 19 25 33 44 52 59 70 85 94 104 120 133 
1 4 9 16 22 26 32 42 50 56 70 85 94 104 118 135

loop_
_iza_sc_VertexSymbols
3.6.4.4.4.16_{4}
4.5.4.5.4.8
4.5.4.5.4.16_{4}
3.4.4.16_{4}.4.16_{4}
4.5.4.16_{4}.4.16_{4}
4.5.4.8.4.8

#MMJT_TO_anneal_parms 49 55.943197534 7.712243495 0.614244437 0.280905028 0.197662295 0.506586664 0.070862695 0.195186494 0.536558403 0.130753734 0.305337170 0.587256454 0.232045742 0.556121936 0.170300019 0.486843776 0.031489646 0.622425253 0.289218983 0.281357030 0.293783471 0.303062381 0.281215045 0.588233710 0.249206726 0.174924986 0.494213683 0.063472650 0.071754384 0.201363914 0.510977497 0.100796028 0.250645254 0.485281080 0.047435257 0.328432516 0.531613223 0.138362136 0.129771446 0.300044644 0.538791036 0.154048798 0.171201952 0.228943011 0.560324211 0.201353701 0.171661388 0.461197230 0.031202187 0.047608667
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 3
# 1 33 1
# 1 46 1
# 1 0 2
# 1 0 5
# 2 34 2
# 2 46 2
# 2 0 4
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5