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10L_2_7846

Structure Data

Name

10L_2_7846

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

12.557

UC volume (Å³)

477.845

avg. TD₁₀

109

Lattice Parameters

13.915

13.540

2.790

90.000

65.358

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_7846_1D_bgbmin.cif
# energy = 0.101618
#FD = 12.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.9151
_cell_length_b           13.5395
_cell_length_c           2.7904
_cell_angle_alpha        90.0000
_cell_angle_beta         65.3582
_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 0.26896 0.11318 0.48036
O O_11_1 0.22955 0.16589 1.06229
O O_11_2 0.22683 0.00000 0.56795
O O_12_1 0.39681 0.11114 0.21456
Si Si2 0.50000 0.18194 1.00000
O O_22_1 0.50000 0.24617 0.50000

_iza_sc_Energy_eV_TO2 = 0.101618

_iza_sc_FrameworkDensity = 12.556566

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.268958 0.113185 0.480358
EDGE 1 0.268958 0.113185 1.480358
EDGE 1 0.268958 -0.113185 0.480358
EDGE 1 0.500000 0.181938 0.000000
EDGE 1 0.268958 0.113185 -0.519642
ATOM 2 4 0.500000 0.181938 1.000000
EDGE 2 0.500000 0.181938 2.000000
EDGE 2 0.268958 0.113185 1.480358
EDGE 2 0.500000 0.181938 0.000000
EDGE 2 0.731042 0.113185 0.519642

#MMJT_TO_anneal_parms 17 13.915090127 13.539539861 2.790350732 1.140716596 0.268958358 0.113184572 0.480357806 0.181937813 0.229553733 0.165888643 1.062286338 0.226827156 0.567947753 0.396813995 0.111139111 0.214558017 0.246172556 0.101617804
# Graph Descriptor
# 10
# 2
# 0 6 
# 4
# 0 1 0
# 0 21 0
# 0 2 1
# 1 1 1

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10L_2_7846

CIF file

CGD file