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191_6_131159 Dupes Run TOTOPOL

Structure Data

Name

191_6_131159

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

5.109

UC volume (Å³)

21140.642

avg. TD₁₀

330

Lattice Parameters

54.252

8.294

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 18 25 33 38 49 59 70 91 100 100 122 139
VS T1	3.4.4.10.4.10
CS T2	1 4 8 12 16 21 27 35 47 58 68 84 101 116 130 133
VS T2	4.4.4.8.4.10
CS T3	1 4 7 13 21 29 41 49 56 69 75 79 92 104 117 134
VS T3	3.4.4.10.4.10
CS T4	1 4 9 12 20 33 36 45 58 64 80 89 90 108 120 127
VS T4	4.10.4.10.4.10
CS T5	1 4 7 11 18 22 27 37 43 55 71 81 98 111 117 133
VS T5	3.4.4.8.4.10
CS T6	1 4 8 13 22 32 42 54 62 68 74 81 91 103 121 143
VS T6	3.6.4.10.4.10

Topological Spheres data

D_i	D_f	D_sf
47.29	47.11	4.66

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_131159_bgbmin.cif
# energy = 0.071933
#FD = 5.11 T-atoms/1000 Angstroms^3

_cell_length_a           54.2515
_cell_length_b           54.2515
_cell_length_c           8.2940
_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 0.51453 0.08254 0.17771
O O_11_1 0.51137 0.06982 0.00000
O O_11_2 0.54311 0.08622 0.26272
O O_12_1 0.48621 0.05868 0.27092
O O_14_1 0.51798 0.11427 0.15737
Si Si2 0.48705 0.02920 0.30877
O O_22_1 0.49008 0.02808 0.50000
O O_22_2 0.51507 0.03015 0.22928
O O_22_3 0.45853 0.00000 0.25106
Si Si3 0.58342 0.22320 0.33358
O O_33_1 0.56445 0.21137 0.50000
O O_33_2 0.60620 0.21241 0.33312
O O_35_1 0.56531 0.21226 0.16323
O O_36_1 0.60050 0.25788 0.34146
Si Si4 0.53618 0.13228 0.00000
O O_44_1 0.56678 0.13356 0.00000
O O_45_1 0.54158 0.16439 0.00000
Si Si5 0.56817 0.19692 0.00000
O O_55_1 0.59849 0.19699 0.00000
Si Si6 0.61261 0.27803 0.50000
O O_66_1 0.64710 0.29420 0.50000
O O_66_2 0.60176 0.30088 0.50000

_iza_sc_Energy_eV_TO2 = 0.071933

_iza_sc_FrameworkDensity = 5.108641

_iza_sc_TD10 = 329.444

loop_
_iza_sc_CoordinationSequence
1 4 7 11 18 22 27 37 43 55 71 81 98 111 117 133 
1 4 8 12 16 21 27 35 47 58 68 84 101 116 130 133 
1 4 7 13 21 29 41 49 56 69 75 79 92 104 117 134 
1 4 7 12 18 25 33 38 49 59 70 91 100 100 122 139 
1 4 9 12 20 33 36 45 58 64 80 89 90 108 120 127 
1 4 8 13 22 32 42 54 62 68 74 81 91 103 121 143

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.10
4.4.4.8.4.10
3.4.4.10.4.10
3.4.4.10.4.10
4.10.4.10.4.10
3.6.4.10.4.10

#MMJT_TO_anneal_parms 49 54.251471722 8.294011874 0.514525374 0.082538768 0.177711862 0.487046572 0.029197849 0.308773232 0.583422104 0.223197433 0.333580846 0.536181218 0.132281034 0.568171069 0.196922464 0.612606231 0.278032372 0.511366566 0.069815004 0.086223433 0.262723122 0.486209276 0.058678736 0.270915993 0.517984598 0.114268049 0.157371542 0.490078405 0.028076564 0.030149983 0.229277063 0.458528261 0.251062950 0.564450687 0.211365875 0.212407357 0.333123825 0.565314924 0.212257305 0.163233696 0.600501864 0.257875506 0.341455234 0.133556298 0.541575798 0.164385843 0.196986322 0.294202391 0.300878980 0.071932781
# 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 49 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 22 5
# 5 24 5