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10L_2_10132

Structure Data

Name

10L_2_10132

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

8.638

UC volume (Å³)

694.585

avg. TD₁₀

Lattice Parameters

21.701

11.519

2.791

90.000

95.421

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	3.0.4.4.4.4

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_10132_1D_bgbmin.cif
# energy = 0.100894
#FD = 8.64 T-atoms/1000 Angstroms^3

_cell_length_a           21.7007
_cell_length_b           11.5188
_cell_length_c           2.7912
_cell_angle_alpha        90.0000
_cell_angle_beta         95.4209
_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 0.32882 0.37117 0.07979
O O_11_1 0.34884 0.30567 0.59449
O O_11_2 0.35937 0.50000 0.10223
O O_12_1 0.25407 0.38685 1.02489
Si Si2 0.20932 0.50000 0.99203
O O_22_1 0.16911 0.50000 0.46249

_iza_sc_Energy_eV_TO2 = 0.100894

_iza_sc_FrameworkDensity = 8.638313

_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
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.328818 0.371172 0.079788
EDGE 1 0.328818 0.371172 1.079788
EDGE 1 0.328818 0.628828 0.079788
EDGE 1 0.209325 0.500000 -0.007971
EDGE 1 0.328818 0.371172 -0.920212
ATOM 2 4 0.209325 0.500000 0.992029
EDGE 2 0.209325 0.500000 1.992029
EDGE 2 0.328818 0.371172 1.079788
EDGE 2 0.209325 0.500000 -0.007971
EDGE 2 0.328818 0.628828 1.079788

#MMJT_TO_anneal_parms 19 21.700729128 11.518811904 2.791174368 1.665408236 0.328817566 0.371172283 0.079788413 0.209324572 0.992029330 0.348835770 0.305673532 0.594489611 0.359366919 0.102230102 0.254067448 0.386854830 1.024888903 0.169107038 0.462491079 0.100893664
# Graph Descriptor
# 10
# 2
# 0 20 
# 4
# 0 1 0
# 0 24 0
# 0 2 1
# 1 1 1

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10L_2_10132

CIF file

CGD file