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2L_2_412648

Structure Data

Name

2L_2_412648

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

12.486

UC volume (Å³)

320.368

avg. TD₁₀

216

Lattice Parameters

7.145

7.165

9.897

75.826

74.189

41.186

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_412648_2D_bgbmin.cif
# energy = 0.620406
#FD = 12.49 T-atoms/1000 Angstroms^3

_cell_length_a           7.1446
_cell_length_b           7.1650
_cell_length_c           9.8970
_cell_angle_alpha        75.8256
_cell_angle_beta         74.1886
_cell_angle_gamma        41.1862
_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 0.17098 0.05494 0.02205
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.22045 0.18672 0.86853
O O_12_2 0.00947 0.73928 0.84101
O O_12_3 0.48281 -0.24907 0.06210
Si Si2 0.23663 0.39818 0.87805
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.620406

_iza_sc_FrameworkDensity = 12.485543

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.170981 0.054942 0.022054
EDGE 1 -0.170981 -0.054942 -0.022054
EDGE 1 0.236634 0.398177 -0.121949
EDGE 1 -0.236634 0.601823 0.121949
EDGE 1 0.763366 -0.398177 0.121949
ATOM 2 4 0.236634 0.398177 0.878051
EDGE 2 -0.236634 0.601823 1.121949
EDGE 2 0.170981 0.054942 1.022054
EDGE 2 -0.170981 0.945058 0.977946
EDGE 2 0.829019 -0.054942 0.977946

#MMJT_TO_anneal_parms 21 7.144638524 7.165007245 9.897035422 1.323406642 1.294835354 0.718834123 0.170981119 0.054941564 0.022054021 0.236634360 0.398176749 0.878051497 0.220449818 0.186724271 0.868530622 0.009465125 0.739275234 0.841008232 0.482814869 -0.249071858 0.062101247 0.620405535
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 19 1
# 1 14 1

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2L_2_412648

CIF file

CGD file