Viewer

10L_2_5595

Structure Data

Name

10L_2_5595

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.129

UC volume (Å³)

528.798

avg. TD₁₀

303

Lattice Parameters

12.319

9.109

5.258

90.000

116.338

90.000

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_10L_2_5595_2D_bgbmin.cif
# energy = 0.009840
#FD = 15.13 T-atoms/1000 Angstroms^3

_cell_length_a           12.3187
_cell_length_b           9.1092
_cell_length_c           5.2583
_cell_angle_alpha        90.0000
_cell_angle_beta         116.3385
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14640 0.16673 0.15197
O O_11_1 0.00000 0.16697 1.00000
O O_11_2 0.19517 0.00000 0.16855
O O_12_1 0.19549 0.23309 0.47001
O O_12_2 0.19554 0.26696 0.97006
Si Si2 0.14634 0.33317 0.65206
O O_22_1 0.00000 0.33290 0.50000
O O_22_2 0.19519 0.50000 0.66902

_iza_sc_Energy_eV_TO2 = 0.009840

_iza_sc_FrameworkDensity = 15.128578

_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 0.146397 0.166733 0.151972
EDGE 1 -0.146397 0.166733 -0.151972
EDGE 1 0.146397 -0.166733 0.151972
EDGE 1 0.146340 0.333173 0.652065
EDGE 1 0.146340 0.333173 -0.347935
ATOM 2 4 0.146340 0.333173 0.652065
EDGE 2 -0.146340 0.333173 0.347935
EDGE 2 0.146340 0.666827 0.652065
EDGE 2 0.146397 0.166733 0.151972
EDGE 2 0.146397 0.166733 1.151972

#MMJT_TO_anneal_parms 22 12.318685142 9.109189855 5.258338755 2.030490620 0.146397423 0.166733016 0.151971931 0.146339942 0.333173072 0.652064961 0.166968168 0.195173114 0.168551560 0.195488761 0.233091720 0.470011062 0.195537833 0.266959115 0.970064123 0.332895485 0.195194587 0.669015299 0.009839996
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 2 1
# 1 4 1
# 1 24 1

Viewer

10L_2_5595

CIF file

CGD file