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194_6_167094414 Dupes Run TOTOPOL

Structure Data

Name

194_6_167094414

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

4.784

UC volume (Å³)

27590.881

avg. TD₁₀

319

Lattice Parameters

58.630

9.268

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 19 23 32 42 48 55 69 83 91 103 122 136
VS T1	4.6.4.6.4.16
CS T2	1 4 6 9 15 21 29 39 52 65 71 75 87 103 111 121
VS T2	3.4.4.4.4.16
CS T3	1 4 8 11 17 26 31 37 51 64 67 73 90 105 114 125
VS T3	4.4.4.6.4.16
CS T4	1 4 8 11 14 20 32 48 60 66 72 84 94 100 110 132
VS T4	3.6.4.16.4.16
CS T5	1 4 9 15 21 26 31 38 47 58 68 79 96 111 120 131
VS T5	4.6.4.6.4.6
CS T6	1 4 9 15 21 27 32 37 45 56 70 85 97 108 120 131
VS T6	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
51.76	51.67	5.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_167094414_bgbmin.cif
# energy = 0.063308
#FD = 4.78 T-atoms/1000 Angstroms^3

_cell_length_a           58.6303
_cell_length_b           58.6303
_cell_length_c           9.2681
_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 0.48523 0.45968 0.08554
O O_11_1 0.46314 0.46314 0.00000
O O_11_2 0.47568 0.45094 0.25000
O O_11_3 0.51287 0.48713 0.08428
O O_12_1 0.43702 0.48875 -0.00697
Si Si2 0.43427 0.51061 0.08565
O O_22_1 0.42611 0.50031 0.25000
O O_22_2 0.46197 0.53803 0.08486
O O_23_1 0.51497 0.41159 -0.01344
Si Si3 0.53614 0.40879 0.08605
O O_33_1 0.52511 0.40124 0.25000
O O_33_2 0.56365 0.43635 0.08637
O O_34_1 0.54072 0.38583 0.01961
Si Si4 0.38277 0.56152 0.08268
O O_44_1 0.37778 0.55080 0.25000
O O_44_2 0.41005 0.58995 0.07500
O O_45_1 0.35740 0.56465 0.02097
Si Si5 0.35984 0.59135 0.08886
O O_55_1 0.36799 0.58992 0.25000
O O_55_2 0.38291 0.61709 0.00874
O O_56_1 0.33351 0.59428 0.10764
Si Si6 0.33307 0.61078 0.25000
O O_66_1 0.35960 0.64040 0.25000
O O_66_2 0.30655 0.61310 0.25000

_iza_sc_Energy_eV_TO2 = 0.063308

_iza_sc_FrameworkDensity = 4.784200

_iza_sc_avgTD10 = 318.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 32 37 45 56 70 85 97 108 120 131 
1 4 9 15 21 26 31 38 47 58 68 79 96 111 120 131 
1 4 9 15 19 23 32 42 48 55 69 83 91 103 122 136 
1 4 8 11 17 26 31 37 51 64 67 73 90 105 114 125 
1 4 6 9 15 21 29 39 52 65 71 75 87 103 111 121 
1 4 8 11 14 20 32 48 60 66 72 84 94 100 110 132

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
4.6.4.6.4.16
4.4.4.6.4.16
3.4.4.4.4.16
3.6.4.16.4.16

#MMJT_TO_anneal_parms 57 58.630261164 9.268090798 0.485233963 0.459680893 0.085537543 0.434265556 0.510608478 0.085650456 0.536135848 0.408793026 0.086047321 0.382771176 0.561521280 0.082675710 0.359840125 0.591347332 0.088856165 0.333070873 0.610776565 0.463138443 0.475679417 0.450935337 0.487131260 0.084281493 0.437018889 0.488746459 -0.006970882 0.426110054 0.500310674 0.538034890 0.084857363 0.514966049 0.411593817 -0.013436521 0.525108964 0.401244082 0.436345626 0.086367906 0.540723434 0.385829364 0.019609852 0.377780267 0.550800596 0.589948629 0.075001123 0.357398515 0.564651006 0.020967051 0.367993395 0.589919046 0.617090703 0.008741200 0.333510596 0.594280102 0.107638414 0.640399627 0.613104658 0.063308245
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 7 1
# 1 26 1
# 1 34 1
# 1 7 2
# 2 26 2
# 2 34 2
# 2 7 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 34 4
# 4 0 5
# 5 15 5
# 5 16 5