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12L_2_17047

Structure Data

Name

12L_2_17047

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

31.970

UC volume (Å³)

500.466

avg. TD₁₀

636

Lattice Parameters

3.927

25.090

5.123

90.000

82.536

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 42 61 72 83 97 111 125 139 153 167 181 195
VS T1	4.6.4.6_{2}.6.8_{3}
CS T2	1 4 12 26 42 60 74 85 99 113 127 141 155 169 183 197
VS T2	6.6.6.6_{2}.6.6_{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_12L_2_17047_2D_bgbmin.cif
# energy = 0.526918
#FD = 31.97 T-atoms/1000 Angstroms^3

_cell_length_a           3.9269
_cell_length_b           25.0902
_cell_length_c           5.1229
_cell_angle_alpha        90.0000
_cell_angle_beta         82.5361
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25408 0.16394 0.21317
O O_11_1 0.00000 0.15408 1.00000
O O_11_2 0.00000 0.18420 0.50000
O O_11_3 0.50000 0.20389 1.00000
O O_12_1 0.48139 0.10928 0.25551
Si Si2 0.25640 0.05668 0.73394
O O_22_1 0.00000 0.05480 0.50000
O O_22_2 0.00000 0.05412 1.00000
O O_22_3 0.45890 0.00000 0.74504

_iza_sc_Energy_eV_TO2 = 0.526918

_iza_sc_FrameworkDensity = 31.969999

_iza_sc_avgTD10 = 635.500

loop_
_iza_sc_CoordinationSequence
1 4 12 26 42 60 74 85 99 113 127 141 155 169 183 197 
1 4 10 22 42 61 72 83 97 111 125 139 153 167 181 195

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6.6_{2}
4.6.4.6_{2}.6.8_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.254083 0.163939 0.213172
EDGE 1 -0.254083 0.163939 -0.213172
EDGE 1 -0.254083 0.163939 0.786828
EDGE 1 0.745917 0.163939 -0.213172
EDGE 1 0.743598 0.056684 0.266060
ATOM 2 4 0.256402 0.056684 0.733940
EDGE 2 -0.256402 0.056684 0.266060
EDGE 2 -0.256402 0.056684 1.266060
EDGE 2 0.256402 -0.056684 0.733940
EDGE 2 0.745917 0.163939 0.786828

#MMJT_TO_anneal_parms 20 3.926919527 25.090190258 5.122912413 1.440526077 0.254082675 0.163938981 0.213171809 0.256402248 0.056684129 0.733939875 0.154077651 0.184199208 0.203893604 0.481390127 0.109279383 0.255509045 0.054798942 0.054115835 0.458896939 0.745040883 0.526918061
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 6 0
# 0 7 1
# 1 4 1
# 1 5 1
# 1 18 1

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12L_2_17047

CIF file

CGD file