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10L_2_6814

Structure Data

Name

10L_2_6814

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

6.722

UC volume (Å³)

892.635

avg. TD₁₀

Lattice Parameters

12.600

27.311

2.719

90.000

72.529

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4_{2}.4_{2}.4_{2}.0

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_6814_1D_bgbmin.cif
# energy = 0.504166
#FD = 6.72 T-atoms/1000 Angstroms^3

_cell_length_a           12.5999
_cell_length_b           27.3114
_cell_length_c           2.7194
_cell_angle_alpha        90.0000
_cell_angle_beta         72.5295
_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 0.37984 0.11687 0.00000
O O_11_1 0.31426 0.10035 0.59120
O O_11_2 0.50000 0.09366 1.00000
O O_12_1 0.39514 0.17424 0.81100
Si Si2 0.50000 0.20844 0.50000
O O_22_1 0.50000 0.24168 1.00000

_iza_sc_Energy_eV_TO2 = 0.504166

_iza_sc_FrameworkDensity = 6.721648

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4_{2}.4_{2}.4_{2}.0
4.4.4_{2}.4_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.379836 0.116871 0.000000
EDGE 1 0.379836 0.116871 1.000000
EDGE 1 0.620164 0.116871 -0.000000
EDGE 1 0.500000 0.208442 -0.500000
EDGE 1 0.379836 0.116871 -1.000000
ATOM 2 4 0.500000 0.208442 0.500000
EDGE 2 0.500000 0.208442 1.500000
EDGE 2 0.379836 0.116871 1.000000
EDGE 2 0.500000 0.208442 -0.500000
EDGE 2 0.620164 0.116871 -0.000000

#MMJT_TO_anneal_parms 16 12.599876779 27.311410318 2.719413270 1.265877843 0.379835591 0.116871298 0.000000123 0.208442153 0.314257446 0.100347743 0.591195076 0.093655188 0.395135023 0.174244280 0.810996823 0.241679298 0.504165640
# Graph Descriptor
# 10
# 2
# 0 5 
# 4
# 0 1 0
# 0 6 0
# 0 2 1
# 1 1 1

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10L_2_6814

CIF file

CGD file