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187L_2_16

Structure Data

Name

187L_2_16

Type Code

n/a

Spacegroup

187

P -6 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.649

UC volume (Å³)

1638.366

avg. TD₁₀

303

Lattice Parameters

9.113

22.782

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_187L_2_16_2D_bgbmin.cif
# energy = 0.009617
#FD = 14.65 T-atoms/1000 Angstroms^3

_cell_length_a           9.1127
_cell_length_b           9.1127
_cell_length_c           22.7817
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 m 2'
_symmetry_Int_Tables_number 187

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33316 0.33325 0.20154
O O_11_1 0.51066 0.48934 0.17795
O O_11_2 0.17738 0.35477 0.17765
O O_11_3 0.31197 0.15599 0.17776
O O_12_1 0.33258 0.33290 0.27222
Si Si2 0.33312 0.33319 0.34287
O O_22_1 0.48915 0.51085 0.36647
O O_22_2 0.15576 0.31152 0.36678
O O_22_3 0.35506 0.17753 0.36660

_iza_sc_Energy_eV_TO2 = 0.009617

_iza_sc_FrameworkDensity = 14.648593

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.333164 0.333248 0.201544
EDGE 1 0.666752 0.666836 0.201544
EDGE 1 0.000084 0.333248 0.201544
EDGE 1 0.333164 -0.000084 0.201544
EDGE 1 0.333125 0.333188 0.342871
ATOM 2 4 0.333125 0.333188 0.342871
EDGE 2 0.666812 0.666875 0.342871
EDGE 2 0.000063 0.333188 0.342871
EDGE 2 0.333125 -0.000063 0.342871
EDGE 2 0.333164 0.333248 0.201544

#MMJT_TO_anneal_parms 23 9.112741636 22.781724137 0.333163884 0.333247803 0.201544396 0.333124848 0.333187778 0.342871221 0.489336497 0.177953059 0.354768340 0.177653541 0.155985615 0.177761763 0.332581059 0.332903551 0.272224040 0.510854857 0.366467295 0.311517619 0.366781727 0.177528709 0.366595070 0.009617075
# Graph Descriptor
# 187
# 2
# 0 0 
# 7
# 0 22 0
# 0 23 0
# 0 25 0
# 0 0 1
# 1 22 1
# 1 23 1
# 1 25 1

Viewer

187L_2_16

CIF file

CGD file