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191_6_409690 Dupes Run TOTOPOL

Structure Data

Name

191_6_409690

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

5.101

UC volume (Å³)

21173.750

avg. TD₁₀

302

Lattice Parameters

55.375

7.973

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 9 12 18 29 42 53 62 69 76 85 98 114 129
VS T1	3.6.4.4.4.16_{4}
CS T2	1 4 7 10 16 23 30 37 44 54 66 74 82 99 111 115
VS T2	3.4.4.5.4.12
CS T3	1 4 7 9 13 23 33 37 46 56 60 76 94 96 106 124
VS T3	3.4.4.12.4.12
CS T4	1 4 9 14 18 25 32 36 46 59 67 76 86 96 110 120
VS T4	4.5.4.12.4.16_{4}
CS T5	1 4 7 11 14 19 28 39 54 59 62 79 88 92 110 124
VS T5	3.4.4.16_{4}.4.16_{4}
CS T6	1 4 9 13 19 24 29 42 49 54 67 76 86 98 104 118
VS T6	4.5.4.16_{4}.4.16_{4}

Topological Spheres data

D_i	D_f	D_sf
48.78	48.16	4.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_409690_bgbmin.cif
# energy = 0.076990
#FD = 5.10 T-atoms/1000 Angstroms^3

_cell_length_a           55.3751
_cell_length_b           55.3751
_cell_length_c           7.9733
_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 0.61371 0.28037 0.19122
O O_11_1 0.62198 0.28876 0.00000
O O_11_2 0.64041 0.28082 0.28418
O O_11_3 0.60551 0.30275 0.27206
O O_14_1 0.58742 0.24833 0.16930
Si Si2 0.51364 0.08007 0.18446
O O_22_1 0.52278 0.09396 0.00000
O O_22_2 0.53777 0.07554 0.26355
O O_23_1 0.50975 0.10161 0.30399
O O_25_1 0.48609 0.04901 0.16261
Si Si3 0.53731 0.13316 0.32035
O O_33_1 0.53620 0.14647 0.50000
O O_33_2 0.56577 0.13154 0.31101
O O_36_1 0.53725 0.15244 0.16669
Si Si4 0.58647 0.23102 0.00000
O O_44_1 0.61398 0.22796 0.00000
O O_46_1 0.55942 0.19997 0.00000
Si Si5 0.48598 0.03105 0.00000
O O_55_1 0.45867 0.00000 0.00000
O O_55_2 0.51452 0.02905 0.00000
Si Si6 0.55484 0.16848 0.00000
O O_66_1 0.58475 0.16949 0.00000

_iza_sc_Energy_eV_TO2 = 0.076990

_iza_sc_FrameworkDensity = 5.100670

_iza_sc_TD10 = 300.778

loop_
_iza_sc_CoordinationSequence
1 4 7 9 12 18 29 42 53 62 69 76 85 98 114 129 
1 4 7 10 16 23 30 37 44 54 66 74 82 99 111 115 
1 4 9 14 18 25 32 36 46 59 67 76 86 96 110 120 
1 4 7 11 14 19 28 39 54 59 62 79 88 92 110 124 
1 4 7 9 13 23 33 37 46 56 60 76 94 96 106 124 
1 4 9 13 19 24 29 42 49 54 67 76 86 98 104 118

loop_
_iza_sc_VertexSymbols
3.6.4.4.4.16_{4}
3.4.4.5.4.12
4.5.4.12.4.16_{4}
3.4.4.16_{4}.4.16_{4}
3.4.4.12.4.12
4.5.4.16_{4}.4.16_{4}

#MMJT_TO_anneal_parms 49 55.375084318 7.973281987 0.613707248 0.280367933 0.191217298 0.513637906 0.080068429 0.184458914 0.537307254 0.133161603 0.320354491 0.586468356 0.231021897 0.485981555 0.031052847 0.554837744 0.168475605 0.621976152 0.288762419 0.280822861 0.284175278 0.302752724 0.272055263 0.587419691 0.248328384 0.169298288 0.522778609 0.093962824 0.075543870 0.263550896 0.509752443 0.101610105 0.303985529 0.486087550 0.049010028 0.162605530 0.536198772 0.146472718 0.131541213 0.311012192 0.537252859 0.152441260 0.166685501 0.227957966 0.559420674 0.199971539 0.458668388 0.029049728 0.169491321 0.076989850
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 3
# 1 33 1
# 1 46 1
# 1 0 2
# 1 0 4
# 2 34 2
# 2 46 2
# 2 0 5
# 3 21 3
# 3 0 5
# 4 11 4
# 4 21 4
# 5 21 5