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10L_2_10473

Structure Data

Name

10L_2_10473

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

24.805

UC volume (Å³)

241.883

avg. TD₁₀

463

Lattice Parameters

5.514

11.286

5.285

90.000

132.652

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131
VS T1	6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.6_{3}
CS T2	1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132
VS T2	6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

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_10L_2_10473_2D_bgbmin.cif
# energy = 0.477059
#FD = 24.81 T-atoms/1000 Angstroms^3

_cell_length_a           5.5140
_cell_length_b           11.2864
_cell_length_c           5.2846
_cell_angle_alpha        90.0000
_cell_angle_beta         132.6521
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10941 0.25457 0.30717
O O_11_1 0.00000 0.17067 1.00000
O O_11_2 0.00000 0.19135 0.50000
O O_11_3 0.50000 0.26904 0.50000
O O_12_1 0.08991 0.37972 -0.16800
Si Si2 0.26588 0.50000 0.06016
O O_22_1 0.50000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.477059

_iza_sc_FrameworkDensity = 24.805349

_iza_sc_avgTD10 = 461.667

loop_
_iza_sc_CoordinationSequence
1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132 
1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}
6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.6_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.109410 0.254569 0.307167
EDGE 1 -0.109410 0.254569 -0.307167
EDGE 1 -0.109410 0.254569 0.692833
EDGE 1 0.890590 0.254569 0.692833
EDGE 1 -0.265883 0.500000 -0.060161
ATOM 2 4 0.265883 0.500000 0.060161
EDGE 2 0.734117 0.500000 -0.060161
EDGE 2 0.734117 0.500000 0.939839
EDGE 2 -0.109410 0.254569 -0.307167
EDGE 2 -0.109410 0.745431 -0.307167

#MMJT_TO_anneal_parms 15 5.513996815 11.286363656 5.284622353 2.315216485 0.109409998 0.254569448 0.307166679 0.265883455 0.060161036 0.170666699 0.191351017 0.269037254 0.089911142 0.379721925 -0.167995236 0.477058681
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 7 0
# 0 3 1
# 1 6 1
# 1 7 1

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10L_2_10473

CIF file

CGD file