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10L_2_10427

Structure Data

Name

10L_2_10427

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

22.078

UC volume (Å³)

271.760

avg. TD₁₀

430

Lattice Parameters

5.787

11.075

5.141

90.000

124.422

90.000

Topological Data

CS and VS

CS T1	1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129
VS T1	4.6_{3}.6.6_{2}.6_{2}.6_{3}
CS T2	1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127
VS T2	4.6_{3}.4.6_{3}.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_10L_2_10427_2D_bgbmin.cif
# energy = 0.330712
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.7865
_cell_length_b           11.0749
_cell_length_c           5.1408
_cell_angle_alpha        90.0000
_cell_angle_beta         124.4221
_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 0.17709 0.23164 0.37094
O O_11_1 0.00000 0.20793 1.00000
O O_11_2 0.00000 0.16595 0.50000
O O_11_3 0.50000 0.18588 0.50000
O O_12_1 0.17260 0.37451 0.42444
Si Si2 0.30879 0.50000 0.60894
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.330712

_iza_sc_FrameworkDensity = 22.078313

_iza_sc_avgTD10 = 429.333

loop_
_iza_sc_CoordinationSequence
1 4 11 20 30 39 48 57 66 75 84 93 102 111 120 129 
1 4 10 18 28 37 46 55 64 73 82 91 100 109 118 127

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6_{2}.6_{2}.6_{3}
4.6_{3}.4.6_{3}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.177091 0.231642 0.370938
EDGE 1 -0.177091 0.231642 -0.370938
EDGE 1 -0.177091 0.231642 0.629062
EDGE 1 0.822909 0.231642 0.629062
EDGE 1 0.308795 0.500000 0.608942
ATOM 2 4 0.308795 0.500000 0.608942
EDGE 2 0.691205 0.500000 0.391058
EDGE 2 0.691205 0.500000 1.391058
EDGE 2 0.177091 0.231642 0.370938
EDGE 2 0.177091 0.768358 0.370938

#MMJT_TO_anneal_parms 15 5.786451527 11.074895189 5.140847384 2.171576108 0.177091127 0.231641540 0.370937686 0.308794710 0.608942357 0.207928323 0.165952719 0.185880223 0.172598899 0.374514649 0.424443205 0.330712114
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 7 0
# 0 0 1
# 1 7 1
# 1 8 1

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10L_2_10427

CIF file

CGD file