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191_6_90860s Dupes Run TOTOPOL

Structure Data

Name

191_6_90860s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

5.304

UC volume (Å³)

20363.592

avg. TD₁₀

370

Lattice Parameters

54.260

7.987

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 19 26 35 47 55 65 80 90 100 114 125 133
VS T1	3.4.4.8.4.10
CS T2	1 4 9 14 20 29 37 44 55 67 82 95 102 110 122 139
VS T2	4.8.4.8.4.10
CS T3	1 4 9 16 24 31 38 47 56 68 80 93 104 110 124 145
VS T3	4.5.4.8.4.8
CS T4	1 4 7 10 18 28 34 46 62 68 76 91 102 114 128 135
VS T4	3.4.4.10.4.10
CS T5	1 4 9 16 25 33 40 49 58 67 77 86 101 120 132 148
VS T5	4.5.4.8.4.8
CS T6	1 4 9 15 23 34 44 53 60 66 75 87 101 120 143 163
VS T6	4.4.4.8.5.6

Topological Spheres data

D_i	D_f	D_sf
47.64	47.00	4.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_90860s_bgbmin.cif
# energy = 0.026922
#FD = 5.30 T-atoms/1000 Angstroms^3

_cell_length_a           54.2598
_cell_length_b           54.2598
_cell_length_c           7.9867
_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 0.60997 0.27606 0.19887
O O_11_1 0.60626 0.26992 0.00000
O O_11_2 0.64126 0.28251 0.25735
O O_11_3 0.60622 0.30311 0.24239
O O_12_1 0.58577 0.24834 0.29706
Si Si2 0.57812 0.21559 0.31927
O O_22_1 0.56284 0.20381 0.50000
O O_22_2 0.60714 0.21428 0.31349
O O_24_1 0.55751 0.19640 0.16681
Si Si3 0.51245 0.08399 0.32709
O O_33_1 0.51112 0.09919 0.50000
O O_33_2 0.54319 0.08638 0.31518
O O_35_1 0.50836 0.09949 0.16480
O O_36_1 0.48791 0.05011 0.33659
Si Si4 0.56076 0.18110 0.00000
O O_44_1 0.59164 0.18329 0.00000
O O_45_1 0.53609 0.14801 0.00000
Si Si5 0.52747 0.11486 0.00000
O O_55_1 0.55618 0.11237 0.00000
Si Si6 0.48611 0.03135 0.50000
O O_66_1 0.45747 0.00000 0.50000
O O_66_2 0.51399 0.02799 0.50000

_iza_sc_Energy_eV_TO2 = 0.026922

_iza_sc_FrameworkDensity = 5.303593

_iza_sc_avgTD10 = 368.667

loop_
_iza_sc_CoordinationSequence
1 4 9 15 23 34 44 53 60 66 75 87 101 120 143 163 
1 4 9 16 25 33 40 49 58 67 77 86 101 120 132 148 
1 4 7 12 19 26 35 47 55 65 80 90 100 114 125 133 
1 4 9 16 24 31 38 47 56 68 80 93 104 110 124 145 
1 4 9 14 20 29 37 44 55 67 82 95 102 110 122 139 
1 4 7 10 18 28 34 46 62 68 76 91 102 114 128 135

loop_
_iza_sc_VertexSymbols
4.4.4.8.5.6
4.5.4.8.4.8
3.4.4.8.4.10
4.5.4.8.4.8
4.8.4.8.4.10
3.4.4.10.4.10

#MMJT_TO_anneal_parms 49 54.259848179 7.986671184 0.609965095 0.276058918 0.198866932 0.578119312 0.215587193 0.319266823 0.512446268 0.083989088 0.327094422 0.560759793 0.181095337 0.527472234 0.114857710 0.486105589 0.031353201 0.606255891 0.269920921 0.282514038 0.257350434 0.303111043 0.242392298 0.585773672 0.248337361 0.297059935 0.562842339 0.203805786 0.214278014 0.313492476 0.557509798 0.196396236 0.166812266 0.511123270 0.099191246 0.086377833 0.315181744 0.508359060 0.099491835 0.164800510 0.487908196 0.050111892 0.336592489 0.183285265 0.536086822 0.148014667 0.112366228 0.457470462 0.027987077 0.026921540
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 34 1
# 1 46 1
# 1 0 3
# 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