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194_6_165065255 Dupes Run TOTOPOL

Structure Data

Name

194_6_165065255

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

6.447

UC volume (Å³)

20476.153

avg. TD₁₀

391

Lattice Parameters

53.917

8.133

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 23 36 50 57 61 70 83 97 113 131 148 167
VS T1	4.5.4.6.4.12
CS T2	1 4 7 10 16 27 42 54 60 69 83 97 112 127 140 153
VS T2	4.4.4.4.4.12
CS T3	1 4 10 20 30 38 47 57 67 75 83 95 110 129 152 173
VS T3	4.5.4.8_{2}.8_{2}.12
CS T4	1 4 10 19 30 40 48 56 64 74 84 94 106 122 146 174
VS T4	4.6.4.6.5.6
CS T5	1 4 7 9 14 23 34 47 60 72 86 99 111 125 135 145
VS T5	4.4.4.4.4.12
CS T6	1 4 8 12 16 22 31 42 57 76 91 100 109 120 132 145
VS T6	4.4.4.12.4.12

Topological Spheres data

D_i	D_f	D_sf
46.83	46.66	2.12

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_165065255_bgbmin.cif
# energy = 0.115428
#FD = 6.45 T-atoms/1000 Angstroms^3

_cell_length_a           53.9173
_cell_length_b           53.9173
_cell_length_c           8.1332
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48508 0.45545 0.05833
O O_11_1 0.45722 0.45722 0.00000
O O_11_2 0.48100 0.44929 0.25000
O O_11_3 0.51433 0.48567 0.02635
O O_12_1 0.48778 0.42897 -0.02457
Si Si2 0.51526 0.42691 0.05068
O O_22_1 0.51297 0.42392 0.25000
O O_22_2 0.54371 0.45629 0.00182
O O_23_1 0.51834 0.40017 -0.02557
Si Si3 0.54373 0.39720 0.07017
O O_33_1 0.53208 0.38390 0.25000
O O_33_2 0.57145 0.42855 0.08793
O O_34_1 0.55381 0.37721 -0.02124
Si Si4 0.57517 0.36615 0.04932
O O_44_1 0.57136 0.36179 0.25000
O O_44_2 0.60902 0.39098 0.00754
O O_45_1 0.56367 0.33467 -0.04205
Si Si5 0.31526 0.57864 0.07470
O O_55_1 0.32498 0.59593 0.25000
O O_55_2 0.27963 0.55927 0.06878
O O_56_1 0.59885 0.32466 0.08019
Si Si6 0.61613 0.33270 0.25000
O O_66_1 0.63384 0.36616 0.25000
O O_66_2 0.63510 0.31755 0.25000

_iza_sc_Energy_eV_TO2 = 0.115428

_iza_sc_FrameworkDensity = 6.446520

_iza_sc_avgTD10 = 390.182

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 22 31 42 57 76 91 100 109 120 132 145 
1 4 7 9 14 23 34 47 60 72 86 99 111 125 135 145 
1 4 7 10 16 27 42 54 60 69 83 97 112 127 140 153 
1 4 9 15 23 36 50 57 61 70 83 97 113 131 148 167 
1 4 10 20 30 38 47 57 67 75 83 95 110 129 152 173 
1 4 10 19 30 40 48 56 64 74 84 94 106 122 146 174

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12
4.4.4.4.4.12
4.4.4.4.4.12
4.5.4.6.4.12
4.5.4.8_{2}.8_{2}.12
4.6.4.6.5.6

#MMJT_TO_anneal_parms 57 53.917293651 8.133206370 0.485079666 0.455449823 0.058329520 0.515262227 0.426912062 0.050679787 0.543728336 0.397197699 0.070170813 0.575174398 0.366153169 0.049322864 0.315264260 0.578642567 0.074702496 0.616130804 0.332698818 0.457223323 0.481001682 0.449286711 0.485667629 0.026348124 0.487779468 0.428972487 -0.024568355 0.512973513 0.423921965 0.456285846 0.001824564 0.518336774 0.400166550 -0.025567618 0.532084678 0.383901377 0.428549310 0.087929377 0.553807169 0.377214886 -0.021240678 0.571362020 0.361788347 0.390981743 0.007536773 0.563672264 0.334665531 -0.042048891 0.324976140 0.595931941 0.559268988 0.068777994 0.598848340 0.324657939 0.080186149 0.366158445 0.317552420 0.115427678
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 7 4
# 4 26 4
# 4 35 4
# 4 7 5
# 5 15 5
# 5 18 5