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2L_2_110321

Structure Data

Name

2L_2_110321

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

32.588

UC volume (Å³)

122.744

avg. TD₁₀

382

Lattice Parameters

9.572

8.203

9.633

162.752

145.262

42.458

Topological Data

CS and VS

CS T1	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.8_{8}.4.8_{12}.4.8_{12}
CS T2	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.4.4.0.6_{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_110321_2D_bgbmin.cif
# energy = 0.467734
#FD = 32.59 T-atoms/1000 Angstroms^3

_cell_length_a           9.5717
_cell_length_b           8.2034
_cell_length_c           9.6330
_cell_angle_alpha        162.7519
_cell_angle_beta         145.2621
_cell_angle_gamma        42.4584
_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 0.18442 0.15950 0.00188
O O_11_1 0.23988 -0.12582 0.66029
O O_12_1 0.34350 -0.11325 1.02252
O O_12_2 0.12401 1.10411 0.43417
Si Si2 0.25164 0.24980 0.50176
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 = 0.467734

_iza_sc_FrameworkDensity = 32.588490

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.184421 0.159496 0.001878
EDGE 1 0.184421 1.159496 1.001878
EDGE 1 0.251642 -0.750204 -0.498240
EDGE 1 -0.251642 -0.249796 -0.501760
EDGE 1 0.184421 -0.840504 -0.998122
ATOM 2 4 0.251642 0.249796 0.501760
EDGE 2 -0.251642 -0.249796 -0.501760
EDGE 2 0.748358 -0.249796 0.498240
EDGE 2 0.184421 1.159496 1.001878
EDGE 2 -0.184421 -0.159496 -0.001878

#MMJT_TO_anneal_parms 21 9.571706321 8.203366551 9.632971111 2.840557049 2.535302497 0.741039487 0.184421046 0.159495790 0.001878109 0.251641849 0.249795692 0.501759592 0.239876866 -0.125818823 0.660290621 0.343497568 -0.113253372 1.022515102 0.124006452 1.104111647 0.434165644 0.467734042
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 8 1
# 0 9 1
# 1 9 1
# 1 19 1

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2L_2_110321

CIF file

CGD file