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12L_2_16745

Structure Data

Name

12L_2_16745

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

31.818

UC volume (Å³)

502.861

avg. TD₁₀

572

Lattice Parameters

4.315

23.948

5.763

90.000

57.611

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 39 54 67 78 90 102 114 126 138 150 162 174
VS T1	6.6.6.6_{5}.6_{3}.8_{2}
CS T2	1 4 10 20 34 49 63 76 88 100 112 124 136 148 160 172
VS T2	4.6.4.6_{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_12L_2_16745_2D_bgbmin.cif
# energy = 0.857234
#FD = 31.82 T-atoms/1000 Angstroms^3

_cell_length_a           4.3151
_cell_length_b           23.9482
_cell_length_c           5.7626
_cell_angle_alpha        90.0000
_cell_angle_beta         57.6114
_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 0.05322 0.10790 0.20726
O O_11_1 0.00000 0.06585 1.00000
O O_11_2 0.00000 0.08157 0.50000
O O_11_3 0.50000 0.11988 1.00000
O O_12_1 0.26988 0.15870 0.71426
Si Si2 0.47411 0.21822 0.73236
O O_22_1 0.50000 0.22415 1.00000
O O_22_2 0.09538 0.22416 0.39590

_iza_sc_Energy_eV_TO2 = 0.857234

_iza_sc_FrameworkDensity = 31.818009

_iza_sc_avgTD10 = 571.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 39 54 67 78 90 102 114 126 138 150 162 174 
1 4 10 20 34 49 63 76 88 100 112 124 136 148 160 172

loop_
_iza_sc_VertexSymbols
6.6.6.6_{5}.6_{3}.8_{2}
4.6.4.6_{3}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.053224 0.107895 0.207265
EDGE 1 -0.053224 0.107895 -0.207265
EDGE 1 -0.053224 0.107895 0.792735
EDGE 1 0.946776 0.107895 -0.207265
EDGE 1 -0.474110 0.218220 0.267639
ATOM 2 4 0.474110 0.218220 0.732361
EDGE 2 0.525890 0.218220 1.267639
EDGE 2 0.974110 0.281780 0.732361
EDGE 2 -0.053224 0.107895 0.792735
EDGE 2 -0.025890 0.281780 0.732361

#MMJT_TO_anneal_parms 20 4.315114491 23.948187201 5.762567182 1.005508740 0.053223931 0.107895001 0.207264750 0.474109867 0.218220418 0.732361046 0.065848308 0.081568352 0.119881473 0.269883447 0.158696595 0.714261659 0.224149433 0.095375005 0.224163295 0.395902737 0.857233953
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 4 1
# 1 8 1
# 1 21 1

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12L_2_16745

CIF file

CGD file