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2L_2_106857

Structure Data

Name

2L_2_106857

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

31.947

UC volume (Å³)

125.206

avg. TD₁₀

382

Lattice Parameters

9.506

8.236

7.795

158.526

122.773

42.846

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_2L_2_106857_2D_bgbmin.cif
# energy = 0.497744
#FD = 31.95 T-atoms/1000 Angstroms^3

_cell_length_a           9.5056
_cell_length_b           8.2356
_cell_length_c           7.7951
_cell_angle_alpha        158.5260
_cell_angle_beta         122.7730
_cell_angle_gamma        42.8458
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19364 0.15002 0.50237
O O_11_1 0.24705 -0.44814 0.84707
O O_12_1 0.34315 -0.14923 0.49154
O O_12_2 0.10753 0.28322 0.10086
Si Si2 0.24361 0.27505 0.02237
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.497744

_iza_sc_FrameworkDensity = 31.947076

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.193639 0.150020 0.502371
EDGE 1 0.193639 1.150020 1.502371
EDGE 1 0.243611 0.275048 1.022369
EDGE 1 -0.243611 0.724952 0.977631
EDGE 1 0.193639 -0.849980 -0.497629
ATOM 2 4 0.243611 0.275048 0.022369
EDGE 2 -0.243611 1.724952 0.977631
EDGE 2 0.756389 -0.275048 -0.022369
EDGE 2 0.193639 0.150020 -0.497629
EDGE 2 -0.193639 0.849980 0.497629

#MMJT_TO_anneal_parms 21 9.505630782 8.235623624 7.795059979 2.766800530 2.142793543 0.747801140 0.193638561 0.150020048 0.502371396 0.243610643 0.275047747 0.022368588 0.247054160 -0.448144882 0.847066010 0.343146769 -0.149225408 0.491535589 0.107533096 0.283224485 0.100861919 0.497743559
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 13 1
# 1 16 1
# 1 18 1

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2L_2_106857

CIF file

CGD file