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10L_2_9639

Structure Data

Name

10L_2_9639

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

13.813

UC volume (Å³)

434.376

avg. TD₁₀

110

Lattice Parameters

10.667

14.506

2.883

90.000

103.173

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.5.4.5_{2}.4.0
CS T2	1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12
VS T2	4.5_{3}.4.5_{3}.5_{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_9639_1D_bgbmin.cif
# energy = 0.661016
#FD = 13.81 T-atoms/1000 Angstroms^3

_cell_length_a           10.6674
_cell_length_b           14.5064
_cell_length_c           2.8829
_cell_angle_alpha        90.0000
_cell_angle_beta         103.1734
_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 0.15540 0.29654 0.15806
O O_11_1 0.20597 0.25116 0.70068
O O_11_2 0.00000 0.29164 1.00000
O O_12_1 0.19675 0.40444 0.22059
Si Si2 0.13117 0.50000 0.33987
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.661016

_iza_sc_FrameworkDensity = 13.812801

_iza_sc_avgTD10 = 109.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 10 10 10 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.4.0
4.5_{3}.4.5_{3}.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.155403 0.296539 0.158060
EDGE 1 0.155403 0.296539 1.158060
EDGE 1 -0.155403 0.296539 -0.158060
EDGE 1 0.131171 0.500000 0.339869
EDGE 1 0.155403 0.296539 -0.841940
ATOM 2 4 0.131171 0.500000 0.339869
EDGE 2 -0.131171 0.500000 -0.339869
EDGE 2 -0.131171 0.500000 0.660131
EDGE 2 0.155403 0.296539 0.158060
EDGE 2 0.155403 0.703461 0.158060

#MMJT_TO_anneal_parms 16 10.667424817 14.506374681 2.882919763 1.800715045 0.155403208 0.296539461 0.158059823 0.131171271 0.339868930 0.205967600 0.251156021 0.700683668 0.291640633 0.196751633 0.404441237 0.220591480 0.661016402
# Graph Descriptor
# 10
# 2
# 0 20 
# 5
# 0 1 0
# 0 3 0
# 0 0 1
# 1 3 1
# 1 4 1

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10L_2_9639

CIF file

CGD file