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191L_3_96

Structure Data

Name

191L_3_96

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.298

UC volume (Å³)

5035.597

avg. TD₁₀

189

Lattice Parameters

29.966

6.475

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 23 24 24 24 24 24 24 24 24 24 24
VS T1	3.4.4.8_{3}.8_{2}.8_{3}
CS T2	1 4 9 16 22 24 24 24 24 24 24 24 24 24 24 24
VS T2	3.0.4.8_{3}.8_{2}.8_{3}
CS T3	1 4 7 11 17 21 23 24 24 24 24 24 24 24 24 24
VS T3	3.4.4.4.8_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_191L_3_96_1D_bgbmin.cif
# energy = 0.999298
#FD = 14.30 T-atoms/1000 Angstroms^3

_cell_length_a           29.9661
_cell_length_b           29.9661
_cell_length_c           6.4753
_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 0.45795 0.14991 0.26653
O O_11_1 0.46713 0.17083 0.00000
O O_11_2 0.47225 0.18422 0.50000
O O_12_1 0.39650 0.10782 0.30094
O O_13_1 0.48724 0.11685 0.30440
Si Si2 0.38319 0.05326 0.21063
O O_22_1 0.35843 0.05416 0.00000
O O_22_2 0.33894 0.00000 0.31219
O O_23_1 0.43641 0.05307 0.18478
Si Si3 0.48276 0.06020 0.30758
O O_33_1 0.53207 0.06414 0.19051
O O_33_2 0.43876 0.00000 0.31738

_iza_sc_Energy_eV_TO2 = 0.999298

_iza_sc_FrameworkDensity = 14.298295

_iza_sc_avgTD10 = 188.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 22 24 24 24 24 24 24 24 24 24 24 24 
1 4 7 11 17 21 23 24 24 24 24 24 24 24 24 24 
1 4 8 13 19 23 24 24 24 24 24 24 24 24 24 24

loop_
_iza_sc_VertexSymbols
3.0.4.8_{3}.8_{2}.8_{3}
3.4.4.4.8_{2}.8_{2}
3.4.4.8_{3}.8_{2}.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.457951 0.149912 0.266532
EDGE 1 0.457951 0.149912 -0.266532
EDGE 1 0.457951 0.149912 0.733468
EDGE 1 0.383190 0.053265 0.210627
EDGE 1 0.482761 0.060200 0.307583
ATOM 2 4 0.383190 0.053265 0.210627
EDGE 2 0.383190 0.053265 -0.210627
EDGE 2 0.329925 -0.053265 0.210627
EDGE 2 0.482761 0.060200 0.307583
EDGE 2 0.457951 0.149912 0.266532
ATOM 3 4 0.482761 0.060200 0.307583
EDGE 3 0.577440 0.060200 0.307583
EDGE 3 0.422560 -0.060200 0.307583
EDGE 3 0.457951 0.149912 0.266532
EDGE 3 0.383190 0.053265 0.210627

#MMJT_TO_anneal_parms 32 29.966098925 6.475259777 0.457950509 0.149911605 0.266532172 0.383189946 0.053264629 0.210626880 0.482760642 0.060200156 0.307583150 0.467132235 0.170825506 0.472249300 0.184221533 0.396502609 0.107818656 0.300939413 0.487237483 0.116854888 0.304398667 0.358431213 0.054157474 0.338944930 0.312189126 0.436406280 0.053070796 0.184782953 0.064140154 0.190514735 0.438759375 0.317382926 0.999297777
# Graph Descriptor
# 191
# 3
# 0 0 0 
# 9
# 0 33 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 33 1
# 1 49 1
# 1 0 2
# 2 46 2
# 2 49 2

Viewer

191L_3_96

CIF file

CGD file