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2L_2_112967

Structure Data

Name

2L_2_112967

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.78

FD (T/1000 Å³)

33.330

UC volume (Å³)

120.012

avg. TD₁₀

565

Lattice Parameters

10.357

9.598

10.835

165.031

31.987

154.000

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_112967_2D_bgbmin.cif
# energy = 0.782904
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.3568
_cell_length_b           9.5979
_cell_length_c           10.8347
_cell_angle_alpha        165.0306
_cell_angle_beta         31.9873
_cell_angle_gamma        153.9998
_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 0.24965 0.32313 0.40717
O O_11_1 0.24559 -0.36030 0.81766
O O_12_1 0.02481 0.93837 0.68673
O O_12_2 0.53154 0.01560 0.71456
Si Si2 0.25352 0.22029 0.86314
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.782904

_iza_sc_FrameworkDensity = 33.330089

_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 0.249650 0.323132 0.407171
EDGE 1 0.249650 1.323132 1.407171
EDGE 1 -0.253523 -0.220286 0.136858
EDGE 1 0.746477 1.779714 1.136858
EDGE 1 0.249650 -0.676868 -0.592829
ATOM 2 4 0.253523 0.220286 0.863142
EDGE 2 -0.253523 -0.220286 1.136858
EDGE 2 0.746477 -0.220286 0.136858
EDGE 2 -0.249650 -0.323132 0.592829
EDGE 2 0.750350 1.676868 1.592829

#MMJT_TO_anneal_parms 21 10.356805618 9.597868423 10.834715527 2.880326912 0.558284448 2.687803230 0.249650032 0.323131783 0.407170612 0.253522785 0.220286024 0.863141623 0.245589797 -0.360298843 0.817655778 0.024814978 0.938365130 0.686730208 0.531543729 0.015603609 0.714564556 0.782904265
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 1
# 0 26 1
# 1 11 1
# 1 19 1

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2L_2_112967

CIF file

CGD file