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10L_2_10690

Structure Data

Name

10L_2_10690

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

22.649

UC volume (Å³)

264.907

avg. TD₁₀

530

Lattice Parameters

6.862

13.187

5.164

90.000

145.471

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152
VS T1	6.6_{2}.6.6_{2}.6_{2}.6_{3}
CS T2	1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153
VS T2	6.6_{2}.6_{2}.6_{2}.6_{2}.6_{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_10L_2_10690_2D_bgbmin.cif
# energy = 0.763115
#FD = 22.65 T-atoms/1000 Angstroms^3

_cell_length_a           6.8625
_cell_length_b           13.1873
_cell_length_c           5.1642
_cell_angle_alpha        90.0000
_cell_angle_beta         145.4706
_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 0.25876 0.29707 0.54473
O O_11_1 0.00000 0.26014 1.00000
O O_11_2 0.00000 0.30976 0.50000
O O_11_3 0.50000 0.22063 1.00000
O O_12_1 0.49575 0.40080 0.74317
Si Si2 0.24647 0.50000 1.00000
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.763115

_iza_sc_FrameworkDensity = 22.649496

_iza_sc_avgTD10 = 529.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153 
1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6.6_{2}.6.6_{2}.6_{2}.6_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.258757 0.297069 0.544729
EDGE 1 -0.258757 0.297069 -0.544729
EDGE 1 -0.258757 0.297069 0.455271
EDGE 1 0.741243 0.297069 1.455271
EDGE 1 0.753534 0.500000 1.000000
ATOM 2 4 0.246466 0.500000 1.000000
EDGE 2 -0.246466 0.500000 0.000000
EDGE 2 -0.246466 0.500000 1.000000
EDGE 2 0.741243 0.297069 1.455271
EDGE 2 0.741243 0.702931 1.455271

#MMJT_TO_anneal_parms 15 6.862480888 13.187318442 5.164201364 2.538941244 0.258757078 0.297069054 0.544728633 0.246466025 0.999999789 0.260136846 0.309763787 0.220634160 0.495750344 0.400799644 0.743171256 0.763115286
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 8 1
# 1 4 1
# 1 5 1

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10L_2_10690

CIF file

CGD file