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194_6_269541503 Dupes Run TOTOPOL

Structure Data

Name

194_6_269541503

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

5.950

UC volume (Å³)

18152.318

avg. TD₁₀

383

Lattice Parameters

57.418

6.358

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 27 33 40 47 57 70 86 100 108 118 138 172
VS T1	4.8.4.8.6.8
CS T2	1 4 9 16 21 28 38 47 60 75 89 103 117 126 139 161
VS T2	4.7.4.7.4.8
CS T3	1 4 8 14 24 35 43 50 59 69 78 90 109 130 146 161
VS T3	4.4.4.8.4.8
CS T4	1 4 8 13 19 27 39 53 61 64 75 94 114 134 150 161
VS T4	4.4.4.7.4.8
CS T5	1 4 7 10 18 30 42 53 61 66 73 87 110 136 153 159
VS T5	4.4.4.4.4.8
CS T6	1 4 9 18 28 35 40 46 61 84 105 117 123 132 145 163
VS T6	4.7.4.7.4.7

Topological Spheres data

D_i	D_f	D_sf
50.61	50.51	3.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_269541503_bgbmin.cif
# energy = 0.151630
#FD = 5.95 T-atoms/1000 Angstroms^3

_cell_length_a           57.4179
_cell_length_b           57.4179
_cell_length_c           6.3578
_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 0.55935 0.38451 0.00726
O O_11_1 0.55001 0.37515 0.25000
O O_11_2 0.58739 0.41261 0.01312
O O_12_1 0.56492 0.36191 -0.11313
O O_13_1 0.53675 0.39013 -0.11311
Si Si2 0.58678 0.35723 0.02363
O O_22_1 0.57403 0.34718 0.25000
O O_22_2 0.61489 0.38511 0.03947
O O_24_1 0.33406 0.59280 0.05564
Si Si3 0.53192 0.41193 0.02315
O O_33_1 0.52221 0.39934 0.25000
O O_33_2 0.55966 0.44034 0.03737
O O_35_1 0.41735 0.50826 0.05537
Si Si4 0.33330 0.61039 0.25000
O O_44_1 0.35962 0.64038 0.25000
O O_44_2 0.30585 0.61170 0.25000
Si Si5 0.43541 0.50848 0.25000
O O_55_1 0.46397 0.53603 0.25000
O O_56_1 0.43996 0.48279 0.25000
Si Si6 0.46569 0.47797 0.25000
O O_66_1 0.46436 0.46436 0.00000
O O_66_2 0.49263 0.50737 0.25000

_iza_sc_Energy_eV_TO2 = 0.151630

_iza_sc_FrameworkDensity = 5.949622

_iza_sc_avgTD10 = 382.333

loop_
_iza_sc_CoordinationSequence
1 4 7 10 18 30 42 53 61 66 73 87 110 136 153 159 
1 4 8 14 24 35 43 50 59 69 78 90 109 130 146 161 
1 4 8 13 19 27 39 53 61 64 75 94 114 134 150 161 
1 4 10 19 27 33 40 47 57 70 86 100 108 118 138 172 
1 4 9 16 21 28 38 47 60 75 89 103 117 126 139 161 
1 4 9 18 28 35 40 46 61 84 105 117 123 132 145 163

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8
4.4.4.8.4.8
4.4.4.7.4.8
4.8.4.8.6.8
4.7.4.7.4.8
4.7.4.7.4.7

#MMJT_TO_anneal_parms 48 57.417901308 6.357833113 0.559345762 0.384513043 0.007261420 0.586778500 0.357231782 0.023629728 0.531922392 0.411933834 0.023146657 0.333299043 0.610394604 0.435411000 0.508484859 0.465690936 0.477970758 0.550008798 0.375154678 0.412605489 0.013124265 0.564917421 0.361910029 -0.113134133 0.536754168 0.390127737 -0.113110995 0.574034670 0.347175388 0.385108746 0.039473458 0.334060036 0.592801846 0.055636423 0.522210595 0.399341305 0.440335225 0.037365996 0.417346989 0.508256163 0.055369372 0.640375646 0.611698636 0.536032094 0.439964110 0.482787618 0.464364414 0.507368886 0.151629683
# Graph Descriptor
# 194
# 6
# 0 0 0 10 10 10 
# 16
# 0 26 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 34 1
# 1 7 3
# 2 26 2
# 2 34 2
# 2 7 4
# 3 15 3
# 3 16 3
# 4 15 4
# 4 0 5
# 5 7 5
# 5 15 5