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10L_2_10307

Structure Data

Name

10L_2_10307

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

24.514

UC volume (Å³)

244.759

avg. TD₁₀

530

Lattice Parameters

6.021

12.236

3.932

90.000

57.665

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152
VS T1	6.6_{2}.6.6_{2}.6_{2}.6_{3}
CS T2	1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153
VS T2	6.6_{2}.6_{2}.6_{2}.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_10307_2D_bgbmin.cif
# energy = 0.729996
#FD = 24.51 T-atoms/1000 Angstroms^3

_cell_length_a           6.0212
_cell_length_b           12.2361
_cell_length_c           3.9318
_cell_angle_alpha        90.0000
_cell_angle_beta         57.6646
_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 0.21308 0.27836 0.03143
O O_11_1 0.00000 0.19591 1.00000
O O_11_2 0.00000 0.29407 0.50000
O O_11_3 0.50000 0.23706 1.00000
O O_12_1 0.25386 0.39020 0.75958
Si Si2 0.26631 0.50000 0.50524
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.729996

_iza_sc_FrameworkDensity = 24.513839

_iza_sc_avgTD10 = 529.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 41 51 58 69 80 90 100 111 122 132 142 153 
1 4 12 25 40 50 58 68 78 89 100 110 120 131 142 152

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

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.213084 0.278360 0.031425
EDGE 1 -0.213084 0.278360 -0.031425
EDGE 1 -0.213084 0.278360 0.968575
EDGE 1 0.786916 0.278360 -0.031425
EDGE 1 0.266307 0.500000 -0.494757
ATOM 2 4 0.266307 0.500000 0.505243
EDGE 2 -0.266307 0.500000 0.494757
EDGE 2 0.733693 0.500000 -0.505243
EDGE 2 0.213084 0.278360 1.031425
EDGE 2 0.213084 0.721640 1.031425

#MMJT_TO_anneal_parms 15 6.021217195 12.236087483 3.931799411 1.006437811 0.213083790 0.278359746 0.031425298 0.266307364 0.505242624 0.195909636 0.294067055 0.237061196 0.253860815 0.390196852 0.759575705 0.729996414
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 2 1
# 1 4 1
# 1 6 1

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10L_2_10307

CIF file

CGD file