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2L_2_50668

Structure Data

Name

2L_2_50668

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

33.296

UC volume (Å³)

120.134

avg. TD₁₀

382

Lattice Parameters

8.540

14.458

3.063

149.397

137.656

40.070

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_50668_2D_bgbmin.cif
# energy = 0.461173
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           8.5405
_cell_length_b           14.4577
_cell_length_c           3.0626
_cell_angle_alpha        149.3974
_cell_angle_beta         137.6557
_cell_angle_gamma        40.0704
_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 0.18136 0.14185 0.42282
O O_11_1 0.24000 0.02589 0.57140
O O_12_1 0.33815 0.28857 1.32931
O O_12_2 0.12120 0.71885 0.61809
Si Si2 0.24923 0.50193 0.76193
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.461173

_iza_sc_FrameworkDensity = 33.296372

_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 0.181357 0.141846 0.422824
EDGE 1 0.181357 0.141846 1.422824
EDGE 1 0.249234 0.501925 1.761926
EDGE 1 -0.249234 0.498075 1.238074
EDGE 1 0.181357 0.141846 -0.577176
ATOM 2 4 0.249234 0.501925 0.761926
EDGE 2 -0.249234 0.498075 -0.761926
EDGE 2 0.750766 0.498075 1.238074
EDGE 2 0.181357 0.141846 -0.577176
EDGE 2 -0.181357 0.858154 1.577176

#MMJT_TO_anneal_parms 21 8.540453573 14.457746389 3.062578382 2.607476607 2.402544570 0.699360138 0.181356586 0.141845536 0.422824167 0.249234289 0.501925141 0.761925940 0.240004867 0.025885568 0.571403458 0.338152000 0.288572934 1.329312394 0.121198603 0.718849824 0.618089855 0.461173460
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 1 1
# 0 14 1
# 1 12 1
# 1 23 1

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2L_2_50668

CIF file

CGD file