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12L_2_104962

Structure Data

Name

12L_2_104962

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

32.059

UC volume (Å³)

374.307

avg. TD₁₀

514

Lattice Parameters

6.506

20.921

3.154

90.000

60.682

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 34 46 58 70 82 94 106 118 130 142 154 166
VS T1	4.4.6.0.8_{4}.8_{4}
CS T2	1 4 9 18 31 44 56 68 80 92 104 116 128 140 152 164
VS T2	4.4.4.8_{6}.6.8_{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_104962_2D_bgbmin.cif
# energy = 0.458016
#FD = 32.06 T-atoms/1000 Angstroms^3

_cell_length_a           6.5058
_cell_length_b           20.9207
_cell_length_c           3.1541
_cell_angle_alpha        90.0000
_cell_angle_beta         60.6823
_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 0.24981 0.06872 0.50153
O O_11_1 0.00000 0.07300 0.50000
O O_11_2 0.50000 0.06442 1.00000
O O_11_3 0.23823 0.00000 0.76305
O O_12_1 0.27228 0.13839 0.72606
Si Si2 0.50000 0.18563 0.50000
O O_22_1 0.50000 0.22185 1.00000

_iza_sc_Energy_eV_TO2 = 0.458016

_iza_sc_FrameworkDensity = 32.058907

_iza_sc_avgTD10 = 513.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 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
4.4.4.8_{6}.6.8_{2}
4.4.6.0.8_{4}.8_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.249805 0.068725 0.501534
EDGE 1 -0.249805 0.068725 0.498466
EDGE 1 0.750195 0.068725 -0.501534
EDGE 1 0.249805 -0.068725 0.501534
EDGE 1 0.500000 0.185631 0.500000
ATOM 2 4 0.500000 0.185631 0.500000
EDGE 2 0.500000 0.185631 1.500000
EDGE 2 0.249805 0.068725 0.501534
EDGE 2 0.500000 0.185631 -0.500000
EDGE 2 0.750195 0.068725 0.498466

#MMJT_TO_anneal_parms 16 6.505847378 20.920713424 3.154107681 1.059105913 0.249805009 0.068724566 0.501533735 0.185631033 0.072995086 0.064418186 0.238229464 0.763048098 0.272278492 0.138385385 0.726063189 0.221854586 0.458016394
# Graph Descriptor
# 12
# 2
# 0 5 
# 5
# 0 4 0
# 0 6 0
# 0 18 0
# 0 0 1
# 1 1 1

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12L_2_104962

CIF file

CGD file