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194_6_224044199 Dupes Run TOTOPOL

Structure Data

Name

194_6_224044199

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

4.455

UC volume (Å³)

29630.010

avg. TD₁₀

253

Lattice Parameters

57.259

10.435

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 13 16 22 33 49 64 73 79 89 103 117
VS T1	4.4.4.6.4.20
CS T2	1 4 8 14 20 24 28 34 44 54 62 70 78 86 94 106
VS T2	3.8_{2}.4.8.4.8
CS T3	1 4 7 12 19 22 26 36 44 48 56 70 81 84 88 105
VS T3	3.20.4.4.4.8
CS T4	1 4 7 9 12 15 18 25 35 43 55 73 83 85 97 119
VS T4	4.4.4.4.4.20
CS T5	1 4 7 9 12 17 24 31 35 42 56 70 79 87 101 115
VS T5	4.4.4.4.4.20
CS T6	1 4 8 11 14 21 30 34 38 49 61 67 74 91 105 105
VS T6	4.4.4.8.4.20

Topological Spheres data

D_i	D_f	D_sf
50.95	50.69	3.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_224044199_bgbmin.cif
# energy = 0.041026
#FD = 4.45 T-atoms/1000 Angstroms^3

_cell_length_a           57.2593
_cell_length_b           57.2593
_cell_length_c           10.4354
_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 0.33306 0.61332 0.09456
O O_11_1 0.33213 0.61157 0.25000
O O_11_2 0.35718 0.64282 0.05077
O O_11_3 0.30449 0.60899 0.04179
O O_12_1 0.33860 0.58988 0.03461
Si Si2 0.36003 0.58351 0.10642
O O_22_1 0.34914 0.57385 0.25000
O O_22_2 0.38910 0.61090 0.11179
O O_23_1 0.36335 0.55939 0.03817
Si Si3 0.38963 0.55847 0.09575
O O_33_1 0.39008 0.56126 0.25000
O O_33_2 0.41634 0.58366 0.03635
O O_34_1 0.39030 0.53121 0.06026
Si Si4 0.41563 0.52725 0.10492
O O_44_1 0.41029 0.51530 0.25000
O O_44_2 0.44377 0.55623 0.10287
O O_45_1 0.41740 0.50591 0.00711
Si Si5 0.51126 0.43706 0.11504
O O_55_1 0.50043 0.42065 0.25000
O O_55_2 0.54344 0.45656 0.12499
O O_56_1 0.49786 0.45598 0.09195
Si Si6 0.51156 0.48844 0.10845
O O_66_1 0.50000 0.50000 0.00000
O O_66_2 0.50478 0.49522 0.25000

_iza_sc_Energy_eV_TO2 = 0.041026

_iza_sc_FrameworkDensity = 4.454936

_iza_sc_avgTD10 = 252.273

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 13 16 22 33 49 64 73 79 89 103 117 
1 4 7 9 12 15 18 25 35 43 55 73 83 85 97 119 
1 4 7 9 12 17 24 31 35 42 56 70 79 87 101 115 
1 4 8 11 14 21 30 34 38 49 61 67 74 91 105 105 
1 4 7 12 19 22 26 36 44 48 56 70 81 84 88 105 
1 4 8 14 20 24 28 34 44 54 62 70 78 86 94 106

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.20
4.4.4.4.4.20
4.4.4.4.4.20
4.4.4.8.4.20
3.20.4.4.4.8
3.8_{2}.4.8.4.8

#MMJT_TO_anneal_parms 57 57.259325696 10.435407571 0.333057907 0.613322409 0.094557497 0.360026465 0.583511641 0.106422923 0.389626864 0.558468451 0.095749405 0.415633744 0.527247549 0.104917263 0.511264900 0.437062856 0.115042429 0.488435584 0.108449840 0.332127512 0.611568009 0.642820514 0.050770879 0.608989720 0.041788594 0.338597177 0.589883595 0.034605179 0.349139583 0.573846021 0.610904252 0.111789747 0.363346114 0.559391627 0.038168865 0.390077617 0.561263982 0.583655501 0.036349578 0.390299618 0.531210016 0.060263397 0.410285547 0.515303479 0.556231965 0.102871911 0.417402536 0.505910807 0.007105358 0.500434337 0.420645236 0.456559112 0.124990181 0.497860621 0.455979135 0.091953632 0.495220282 0.041026138
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 14 
# 18
# 0 26 0
# 0 34 0
# 0 35 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 34 4
# 4 0 5
# 5 7 5
# 5 15 5