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2L_2_57218

Structure Data

Name

2L_2_57218

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

31.399

UC volume (Å³)

127.395

avg. TD₁₀

505

Lattice Parameters

11.218

9.342

3.021

90.578

68.331

147.284

Topological Data

CS and VS

CS T1	1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146
VS T1	5.5.5.6_{2}.6.6
CS T2	1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146
VS T2	5.5.6.6.6_{2}.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_2L_2_57218_2D_bgbmin.cif
# energy = 0.654841
#FD = 31.40 T-atoms/1000 Angstroms^3

_cell_length_a           11.2179
_cell_length_b           9.3418
_cell_length_c           3.0209
_cell_angle_alpha        90.5775
_cell_angle_beta         68.3312
_cell_angle_gamma        147.2839
_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 0.26119 0.08397 0.00773
O O_11_1 0.25644 0.16533 0.51727
O O_12_1 0.01396 1.30006 0.54849
O O_12_2 0.54888 0.27295 0.53316
Si Si2 0.24349 0.63347 0.50028
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.654841

_iza_sc_FrameworkDensity = 31.398891

_iza_sc_avgTD10 = 504.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 36 46 56 66 76 86 96 106 116 126 136 146 
1 4 12 24 36 46 56 66 76 86 96 106 116 126 136 146

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{2}.0
5.5.5.6_{2}.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.261190 0.083973 0.007729
EDGE 1 0.261190 0.083973 1.007729
EDGE 1 -0.243494 -0.633466 0.499724
EDGE 1 0.756506 0.366534 -0.500276
EDGE 1 0.261190 0.083973 -0.992271
ATOM 2 4 0.243494 0.633466 0.500276
EDGE 2 -0.243494 0.366534 1.499724
EDGE 2 0.756506 1.366534 -0.500276
EDGE 2 -0.261190 -0.083973 0.992271
EDGE 2 0.738810 0.916027 -0.007729

#MMJT_TO_anneal_parms 21 11.217932927 9.341779501 3.020852143 1.580876438 1.192604827 2.570589526 0.261189681 0.083972930 0.007729062 0.243493540 0.633465832 0.500276073 0.256437306 0.165330212 0.517273206 0.013964807 1.300064995 0.548494512 0.548884396 0.272946356 0.533164776 0.654841273
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 21 1
# 1 14 1
# 1 24 1

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2L_2_57218

CIF file

CGD file