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10L_2_10274

Structure Data

Name

10L_2_10274

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

23.737

UC volume (Å³)

252.765

avg. TD₁₀

454

Lattice Parameters

5.164

12.295

4.314

90.000

67.339

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 33 43 51 60 69 78 87 96 105 114 123 132
VS T1	4.6.6.6_{3}.6.6_{3}
CS T2	1 4 10 19 30 40 50 59 68 77 86 95 104 113 122 131
VS T2	4.6_{2}.4.6_{2}.6_{2}.6_{4}

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_10274_2D_bgbmin.cif
# energy = 0.676497
#FD = 23.74 T-atoms/1000 Angstroms^3

_cell_length_a           5.1643
_cell_length_b           12.2950
_cell_length_c           4.3139
_cell_angle_alpha        90.0000
_cell_angle_beta         67.3388
_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 0.20438 0.27605 0.21066
O O_11_1 0.00000 0.29739 1.00000
O O_11_2 0.00000 0.19702 0.50000
O O_11_3 0.50000 0.21307 1.00000
O O_12_1 0.30060 0.38597 0.38464
Si Si2 0.23153 0.50000 0.60038
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.676497

_iza_sc_FrameworkDensity = 23.737130

_iza_sc_avgTD10 = 453.333

loop_
_iza_sc_CoordinationSequence
1 4 11 21 33 43 51 60 69 78 87 96 105 114 123 132 
1 4 10 19 30 40 50 59 68 77 86 95 104 113 122 131

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6.6_{3}
4.6_{2}.4.6_{2}.6_{2}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.204380 0.276051 0.210664
EDGE 1 -0.204380 0.276051 -0.210664
EDGE 1 -0.204380 0.276051 0.789336
EDGE 1 0.795620 0.276051 -0.210664
EDGE 1 0.231527 0.500000 0.600379
ATOM 2 4 0.231527 0.500000 0.600379
EDGE 2 -0.231527 0.500000 0.399621
EDGE 2 -0.231527 0.500000 1.399621
EDGE 2 0.204380 0.276051 0.210664
EDGE 2 0.204380 0.723949 0.210664

#MMJT_TO_anneal_parms 15 5.164333110 12.294993303 4.313930870 1.175284373 0.204379975 0.276051348 0.210664162 0.231526756 0.600379036 0.297393605 0.197022352 0.213072957 0.300601894 0.385969421 0.384641948 0.676497159
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 6 0
# 0 0 1
# 1 4 1
# 1 5 1

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10L_2_10274

CIF file

CGD file