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10L_2_878

Structure Data

Name

10L_2_878

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

14.181

UC volume (Å³)

564.130

avg. TD₁₀

137

Lattice Parameters

15.254

16.593

2.781

90.000

53.272

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_878_1D_bgbmin.cif
# energy = 0.098763
#FD = 14.18 T-atoms/1000 Angstroms^3

_cell_length_a           15.2539
_cell_length_b           16.5928
_cell_length_c           2.7809
_cell_angle_alpha        90.0000
_cell_angle_beta         53.2717
_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 0.13061 0.22500 0.57176
O O_11_1 0.16319 0.27181 0.96496
O O_11_2 0.00000 0.20979 1.00000
O O_12_1 0.19028 0.13789 1.37569
Si Si2 0.31031 0.09661 0.98210
O O_22_1 0.37285 0.12201 0.27690
O O_22_2 0.29381 0.00000 1.03662

_iza_sc_Energy_eV_TO2 = 0.098763

_iza_sc_FrameworkDensity = 14.181099

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.130613 0.225005 0.571758
EDGE 1 0.130613 0.225005 1.571758
EDGE 1 -0.130613 0.225005 1.428242
EDGE 1 0.310307 0.096614 -0.017896
EDGE 1 0.130613 0.225005 -0.428242
ATOM 2 4 0.310307 0.096614 0.982104
EDGE 2 0.310307 0.096614 1.982104
EDGE 2 0.310307 -0.096614 0.982104
EDGE 2 0.130613 0.225005 1.571758
EDGE 2 0.310307 0.096614 -0.017896

#MMJT_TO_anneal_parms 22 15.253884659 16.592833801 2.780906771 0.929765854 0.130613012 0.225004787 0.571757942 0.310306538 0.096613818 0.982104178 0.163185716 0.271811401 0.964963486 0.209787035 0.190279307 0.137891115 1.375691026 0.372850003 0.122012862 0.276901407 0.293808666 1.036624791 0.098763402
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 2 1
# 1 1 1
# 1 21 1

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10L_2_878

CIF file

CGD file