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191_6_130938s Dupes Run TOTOPOL

Structure Data

Name

191_6_130938s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

5.063

UC volume (Å³)

21332.604

avg. TD₁₀

334

Lattice Parameters

54.878

8.179

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 22 29 33 41 50 58 67 76 92 107 117 138
VS T1	3.4.4.8.4.10
CS T2	1 4 9 12 18 29 35 42 53 61 78 93 94 104 120 131
VS T2	4.10.4.10.4.10
CS T3	1 4 7 12 18 24 34 44 52 64 76 85 97 108 117 129
VS T3	3.4.4.10.4.10
CS T4	1 4 7 10 18 26 30 44 60 64 74 87 94 110 122 123
VS T4	3.4.4.10.4.10
CS T5	1 4 7 12 20 29 34 39 50 58 68 87 96 100 120 137
VS T5	3.4.4.10.4.10
CS T6	1 4 9 15 21 28 36 45 53 59 67 78 91 110 133 152
VS T6	4.4.4.8.6.10

Topological Spheres data

D_i	D_f	D_sf
48.28	47.62	4.65

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_130938s_bgbmin.cif
# energy = 0.064747
#FD = 5.06 T-atoms/1000 Angstroms^3

_cell_length_a           54.8777
_cell_length_b           54.8777
_cell_length_c           8.1794
_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 0.58646 0.22581 0.18004
O O_11_1 0.59581 0.23920 0.00000
O O_11_2 0.61073 0.22146 0.26159
O O_12_1 0.58282 0.24848 0.28725
O O_14_1 0.55839 0.19461 0.15923
Si Si2 0.61213 0.27909 0.30808
O O_22_1 0.61792 0.28500 0.50000
O O_22_2 0.63928 0.27855 0.22864
O O_22_3 0.60860 0.30430 0.22735
Si Si3 0.51230 0.08303 0.32958
O O_33_1 0.51074 0.09802 0.50000
O O_33_2 0.54272 0.08543 0.32029
O O_35_1 0.50839 0.09752 0.16378
O O_36_1 0.48819 0.04951 0.34019
Si Si4 0.55875 0.17683 0.00000
O O_44_1 0.58786 0.17573 0.00000
O O_45_1 0.53236 0.14508 0.00000
Si Si5 0.52657 0.11296 0.00000
O O_55_1 0.55644 0.11288 0.00000
Si Si6 0.48630 0.03098 0.50000
O O_66_1 0.45796 0.00000 0.50000
O O_66_2 0.51379 0.02758 0.50000

_iza_sc_Energy_eV_TO2 = 0.064747

_iza_sc_FrameworkDensity = 5.062704

_iza_sc_avgTD10 = 333.111

loop_
_iza_sc_CoordinationSequence
1 4 7 12 22 29 33 41 50 58 67 76 92 107 117 138 
1 4 9 15 21 28 36 45 53 59 67 78 91 110 133 152 
1 4 7 12 18 24 34 44 52 64 76 85 97 108 117 129 
1 4 7 12 20 29 34 39 50 58 68 87 96 100 120 137 
1 4 9 12 18 29 35 42 53 61 78 93 94 104 120 131 
1 4 7 10 18 26 30 44 60 64 74 87 94 110 122 123

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.10
4.4.4.8.6.10
3.4.4.10.4.10
3.4.4.10.4.10
4.10.4.10.4.10
3.4.4.10.4.10

#MMJT_TO_anneal_parms 49 54.877675818 8.179356750 0.586456736 0.225813893 0.180040778 0.612130605 0.279086474 0.308079461 0.512298581 0.083025887 0.329584015 0.558747102 0.176834295 0.526565884 0.112957148 0.486299443 0.030980451 0.595812148 0.239202849 0.221463412 0.261592167 0.582816003 0.248475302 0.287253079 0.558394810 0.194606395 0.159225379 0.617920639 0.284997087 0.278552408 0.228643926 0.304301939 0.227354773 0.510740609 0.098016546 0.085430189 0.320292945 0.508388626 0.097521781 0.163779840 0.488186383 0.049508975 0.340187680 0.175725122 0.532363445 0.145078708 0.112884669 0.457958760 0.027578040 0.064747098
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 47 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 12 5
# 5 22 5