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191_6_377593s Dupes Run TOTOPOL

Structure Data

Name

191_6_377593s

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

6.366

UC volume (Å³)

16965.991

avg. TD₁₀

422

Lattice Parameters

55.349

6.395

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 26 36 46 55 65 77 89 104 122 136 148 164
VS T1	3.4.6.8.6.8
CS T2	1 4 8 13 20 28 37 49 61 73 89 104 115 128 143 156
VS T2	4.4.4.8.4.8
CS T3	1 4 8 14 23 31 41 50 59 72 87 104 119 132 143 158
VS T3	4.4.4.8.4.8
CS T4	1 4 8 13 19 25 34 48 63 78 90 99 113 128 141 157
VS T4	4.4.4.8.4.8
CS T5	1 4 9 19 31 40 49 60 70 79 91 104 118 136 155 174
VS T5	3.4.6.0.8.8_{3}
CS T6	1 4 9 16 26 39 52 63 73 83 93 104 118 137 161 187
VS T6	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
48.49	48.08	3.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_377593s_bgbmin.cif
# energy = 0.235350
#FD = 6.37 T-atoms/1000 Angstroms^3

_cell_length_a           55.3487
_cell_length_b           55.3487
_cell_length_c           6.3949
_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 0.55349 0.22718 0.23794
O O_11_1 0.53633 0.22357 0.00000
O O_11_2 0.54149 0.22457 0.50000
O O_12_1 0.58092 0.25763 0.21119
O O_14_1 0.56410 0.20465 0.20962
Si Si2 0.61306 0.27960 0.25973
O O_22_1 0.61505 0.28108 0.50000
O O_22_2 0.63465 0.26931 0.19338
O O_22_3 0.62251 0.31125 0.19315
Si Si3 0.51018 0.07848 0.28256
O O_33_1 0.49795 0.07842 0.50000
O O_33_2 0.53929 0.07857 0.29468
O O_35_1 0.51465 0.10721 0.19025
O O_36_1 0.48605 0.04971 0.19006
Si Si4 0.56495 0.18830 0.00000
O O_44_1 0.59324 0.18649 0.00000
O O_45_1 0.53790 0.15696 0.00000
Si Si5 0.53369 0.12576 0.00000
O O_55_1 0.56341 0.12681 0.00000
Si Si6 0.48625 0.03098 0.00000
O O_66_1 0.45877 0.00000 0.00000
O O_66_2 0.51471 0.02942 0.00000

_iza_sc_Energy_eV_TO2 = 0.235350

_iza_sc_FrameworkDensity = 6.365677

_iza_sc_avgTD10 = 420.889

loop_
_iza_sc_CoordinationSequence
1 4 9 19 31 40 49 60 70 79 91 104 118 136 155 174 
1 4 9 16 26 39 52 63 73 83 93 104 118 137 161 187 
1 4 8 13 20 28 37 49 61 73 89 104 115 128 143 156 
1 4 9 17 26 36 46 55 65 77 89 104 122 136 148 164 
1 4 8 14 23 31 41 50 59 72 87 104 119 132 143 158 
1 4 8 13 19 25 34 48 63 78 90 99 113 128 141 157

loop_
_iza_sc_VertexSymbols
3.4.6.0.8.8_{3}
4.6.4.6.4.8
4.4.4.8.4.8
3.4.6.8.6.8
4.4.4.8.4.8
4.4.4.8.4.8

#MMJT_TO_anneal_parms 49 55.348650077 6.394909979 0.553492497 0.227184328 0.237944092 0.613058410 0.279603098 0.259731516 0.510177071 0.078480848 0.282559192 0.564951095 0.188295840 0.533687648 0.125758106 0.486245720 0.030983716 0.536328500 0.223568172 0.541494510 0.224566570 0.580920024 0.257630639 0.211191672 0.564095576 0.204645884 0.209616155 0.615053950 0.281075482 0.269308956 0.193383520 0.311254982 0.193151324 0.497951269 0.078418345 0.078572430 0.294676842 0.514649590 0.107213212 0.190246238 0.486050572 0.049711196 0.190064947 0.186488937 0.537902240 0.156963565 0.126810296 0.458772426 0.029417930 0.235349755
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 16
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 47 1
# 2 34 2
# 2 46 2
# 2 0 4
# 2 0 5
# 3 21 3
# 3 0 4
# 4 21 4
# 5 11 5
# 5 21 5