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2L_2_418107

Structure Data

Name

2L_2_418107

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

3.387

UC volume (Å³)

1180.978

avg. TD₁₀

312

Lattice Parameters

56.032

54.401

55.364

174.637

175.122

8.792

Topological Data

CS and VS

CS T1	1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88
VS T1	4.6_{3}.4.6_{3}.6.6_{4}

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_418107_2D_bgbmin.cif
# energy = 0.603964
#FD = 3.39 T-atoms/1000 Angstroms^3

_cell_length_a           56.0316
_cell_length_b           54.4005
_cell_length_c           55.3645
_cell_angle_alpha        174.6375
_cell_angle_beta         175.1216
_cell_angle_gamma        8.7922
_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 0.20513 0.00001 0.23002
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.14460 1.28796 0.39378
O O_12_2 0.32569 -0.25641 0.09791
O O_12_3 0.32684 0.21774 0.58831
Si Si2 0.48837 0.44458 0.90525
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.603964

_iza_sc_FrameworkDensity = 3.386900

_iza_sc_avgTD10 = 311.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88 
1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}
4.6_{3}.4.6_{3}.6.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.205125 0.000007 0.230022
EDGE 1 -0.205125 -0.000007 -0.230022
EDGE 1 -0.488365 -0.444581 -0.905254
EDGE 1 0.511635 -0.444581 0.094746
EDGE 1 0.511635 0.555419 1.094746
ATOM 2 4 0.488365 0.444581 0.905254
EDGE 2 0.511635 0.555419 1.094746
EDGE 2 -0.205125 -0.000007 -0.230022
EDGE 2 0.794875 -0.000007 0.769978
EDGE 2 0.794875 0.999993 1.769978

#MMJT_TO_anneal_parms 21 56.031583350 54.400524448 55.364494303 3.047998622 3.056447700 0.153452536 0.205125160 0.000007377 0.230022151 0.488365260 0.444581102 0.905254435 0.144597671 1.287964259 0.393779069 0.325688171 -0.256406369 0.097905011 0.326835550 0.217744733 0.588306413 0.603964100
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 9 1
# 0 19 1
# 0 23 1
# 1 23 1

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2L_2_418107

CIF file

CGD file