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10L_2_11647

Structure Data

Name

10L_2_11647

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

26.372

UC volume (Å³)

227.510

avg. TD₁₀

512

Lattice Parameters

17.767

5.758

3.162

90.000

135.314

90.000

Topological Data

CS and VS

CS T1	1 4 8 16 30 44 56 68 80 92 104 116 128 140 152 164
VS T1	3.4.4.8_{2}.8_{4}.0
CS T2	1 4 10 21 34 46 58 70 82 94 106 118 130 142 154 166
VS T2	3.0.8_{3}.8_{3}.8_{3}.8_{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_11647_2D_bgbmin.cif
# energy = 0.464921
#FD = 26.37 T-atoms/1000 Angstroms^3

_cell_length_a           17.7667
_cell_length_b           5.7585
_cell_length_c           3.1622
_cell_angle_alpha        90.0000
_cell_angle_beta         135.3136
_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 0.11084 0.25036 0.17666
O O_11_1 0.00000 0.23274 1.00000
O O_11_2 0.11816 0.00000 -0.04075
O O_11_3 0.09805 0.50000 -0.11784
O O_12_1 0.22727 0.27726 0.87670
Si Si2 0.30707 0.50000 0.20245
O O_22_1 0.36748 0.50000 -0.05579

_iza_sc_Energy_eV_TO2 = 0.464921

_iza_sc_FrameworkDensity = 26.372297

_iza_sc_avgTD10 = 510.667

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 44 56 68 80 92 104 116 128 140 152 164 
1 4 10 21 34 46 58 70 82 94 106 118 130 142 154 166

loop_
_iza_sc_VertexSymbols
3.4.4.8_{2}.8_{4}.0
3.0.8_{3}.8_{3}.8_{3}.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.110841 0.250363 0.176662
EDGE 1 -0.110841 0.250363 -0.176662
EDGE 1 0.110841 -0.250363 0.176662
EDGE 1 0.110841 0.749637 0.176662
EDGE 1 0.307069 0.500000 1.202445
ATOM 2 4 0.307069 0.500000 0.202445
EDGE 2 0.307069 0.500000 1.202445
EDGE 2 0.110841 0.250363 -0.823338
EDGE 2 0.307069 0.500000 -0.797555
EDGE 2 0.110841 0.749637 -0.823338

#MMJT_TO_anneal_parms 19 17.766697773 5.758453972 3.162247424 2.361668011 0.110840789 0.250362981 0.176661752 0.307069433 0.202445099 0.232736576 0.118162488 -0.040747021 0.098054967 -0.117841852 0.227267960 0.277264902 0.876702010 0.367476133 -0.055793308 0.464921033
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 3 0
# 0 21 0
# 0 24 0
# 0 1 1
# 1 1 1

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10L_2_11647

CIF file

CGD file