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191_6_21397s Dupes Run TOTOPOL

Structure Data

Name

191_6_21397s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

6.196

UC volume (Å³)

17430.569

avg. TD₁₀

431

Lattice Parameters

57.739

6.037

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 22 30 40 55 70 82 93 103 121 149 166 174
VS T1	4.4.4.7.4.7
CS T2	1 4 9 17 24 33 44 54 67 79 95 116 126 132 146 164
VS T2	4.6.4.7.4.7
CS T3	1 4 9 16 26 36 44 52 64 84 102 111 120 132 144 159
VS T3	4.6.4.6.4.7
CS T4	1 4 9 17 27 37 47 57 66 77 92 107 119 132 153 184
VS T4	4.4.4.7.12.0
CS T5	1 4 9 16 21 28 41 55 69 81 91 107 128 140 152 171
VS T5	4.7.4.7.4.7
CS T6	1 4 8 14 24 36 48 58 70 84 95 107 123 145 170 183
VS T6	4.4.4.7.4.8

Topological Spheres data

D_i	D_f	D_sf
51.03	50.95	2.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_21397s_bgbmin.cif
# energy = 0.319608
#FD = 6.20 T-atoms/1000 Angstroms^3

_cell_length_a           57.7385
_cell_length_b           57.7385
_cell_length_c           6.0374
_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 0.60137 0.27614 0.24365
O O_11_1 0.61850 0.28429 0.00000
O O_11_2 0.61574 0.28063 0.50000
O O_11_3 0.58552 0.29276 0.24756
O O_12_1 0.57952 0.24469 0.21438
Si Si2 0.58143 0.21799 0.25061
O O_22_1 0.58199 0.21697 0.50000
O O_22_2 0.61004 0.22008 0.20001
O O_23_1 0.55407 0.18952 0.20198
Si Si3 0.55405 0.16205 0.25247
O O_33_1 0.55252 0.16094 0.50000
O O_33_2 0.58206 0.16413 0.20346
O O_34_1 0.52841 0.13307 0.19703
Si Si4 0.52929 0.11487 0.00000
O O_44_1 0.55726 0.11453 0.00000
O O_45_1 0.50414 0.08454 0.00000
Si Si5 0.49847 0.05373 0.00000
O O_55_1 0.52739 0.05478 0.00000
O O_56_1 0.48386 0.04136 0.24888
Si Si6 0.48992 0.03243 0.50000
O O_66_1 0.47477 0.00000 0.50000
O O_66_2 0.52156 0.04312 0.50000

_iza_sc_Energy_eV_TO2 = 0.319608

_iza_sc_FrameworkDensity = 6.196046

_iza_sc_avgTD10 = 430.111

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 37 47 57 66 77 92 107 119 132 153 184 
1 4 8 14 24 36 48 58 70 84 95 107 123 145 170 183 
1 4 8 14 22 30 40 55 70 82 93 103 121 149 166 174 
1 4 9 16 21 28 41 55 69 81 91 107 128 140 152 171 
1 4 9 17 24 33 44 54 67 79 95 116 126 132 146 164 
1 4 9 16 26 36 44 52 64 84 102 111 120 132 144 159

loop_
_iza_sc_VertexSymbols
4.4.4.7.12.0
4.4.4.7.4.8
4.4.4.7.4.7
4.7.4.7.4.7
4.6.4.7.4.7
4.6.4.6.4.7

#MMJT_TO_anneal_parms 49 57.738492009 6.037367472 0.601365373 0.276135020 0.243645328 0.581425409 0.217994750 0.250607449 0.554049393 0.162050100 0.252465102 0.529293176 0.114872059 0.498468903 0.053728253 0.489918017 0.032428240 0.618502051 0.284290785 0.615739378 0.280625712 0.292760653 0.247563915 0.579520935 0.244694318 0.214381524 0.581989542 0.216970909 0.220077729 0.200008890 0.554073627 0.189524321 0.201978410 0.552523621 0.160936414 0.164127255 0.203455898 0.528412964 0.133074889 0.197032227 0.114528022 0.504141498 0.084542434 0.054781740 0.483863927 0.041359756 0.248877336 0.474772820 0.043120089 0.319608362
# 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 34 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