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2L_2_57978

Structure Data

Name

2L_2_57978

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

32.942

UC volume (Å³)

121.425

avg. TD₁₀

565

Lattice Parameters

10.577

9.779

2.922

73.137

100.896

154.743

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{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_2L_2_57978_2D_bgbmin.cif
# energy = 0.786548
#FD = 32.94 T-atoms/1000 Angstroms^3

_cell_length_a           10.5774
_cell_length_b           9.7789
_cell_length_c           2.9224
_cell_angle_alpha        73.1369
_cell_angle_beta         100.8964
_cell_angle_gamma        154.7428
_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 0.25719 0.08604 0.42798
O O_11_1 0.25954 0.17708 0.84193
O O_12_1 0.02259 1.29735 0.27137
O O_12_2 0.53064 0.25474 0.32963
Si Si2 0.24696 0.64469 0.85232
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.786548

_iza_sc_FrameworkDensity = 32.942326

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.257190 0.086044 0.427983
EDGE 1 0.257190 0.086044 1.427983
EDGE 1 -0.246961 -0.644687 1.147681
EDGE 1 0.753039 0.355313 0.147681
EDGE 1 0.257190 0.086044 -0.572017
ATOM 2 4 0.246961 0.644687 0.852319
EDGE 2 -0.246961 0.355313 0.147681
EDGE 2 0.753039 1.355313 1.147681
EDGE 2 -0.257190 -0.086044 1.572017
EDGE 2 0.742810 0.913956 0.572017

#MMJT_TO_anneal_parms 21 10.577411819 9.778927782 2.922368420 1.276479708 1.760974970 2.700771787 0.257189556 0.086043751 0.427982532 0.246960843 0.644686865 0.852319081 0.259535730 0.177078861 0.841926773 0.022590498 1.297345544 0.271365357 0.530640614 0.254735613 0.329633544 0.786548445
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 1
# 0 22 1
# 1 13 1
# 1 26 1

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2L_2_57978

CIF file

CGD file