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13L_2_70021

Structure Data

Name

13L_2_70021

Type Code

n/a

Spacegroup

P 2/c

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

1.739

UC volume (Å³)

4601.393

avg. TD₁₀

218

Lattice Parameters

69.980

7.564

8.853

90.000

100.915

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 20 24 27 32 35 39 44 47 51 55 59
VS T1	3.6.4.6.0.0
CS T2	1 4 7 12 17 19 23 28 31 36 40 42 47 52 55 59
VS T2	3.4.3.6.0.0

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_13L_2_70021_2D_bgbmin.cif
# energy = 0.865946
#FD = 1.74 T-atoms/1000 Angstroms^3

_cell_length_a           69.9796
_cell_length_b           7.5640
_cell_length_c           8.8531
_cell_angle_alpha        90.0000
_cell_angle_beta         100.9152
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01574 0.00000 0.13527
O O_11_1 0.00000 -0.01879 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 -0.02028 0.19766 0.42216
O O_12_2 0.01937 1.18584 0.54163
Si Si2 0.00063 0.30232 0.43392
O O_22_1 0.00000 0.32589 0.25000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.865946

_iza_sc_FrameworkDensity = 1.738592

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 12 17 19 23 28 31 36 40 42 47 52 55 59 
1 4 8 12 15 20 24 27 32 35 39 44 47 51 55 59

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.015743 0.000000 0.135268
EDGE 1 -0.015743 0.000000 0.364732
EDGE 1 -0.015743 -0.000000 -0.135268
EDGE 1 -0.000626 0.302317 0.066081
EDGE 1 0.000626 -0.302317 -0.066081
ATOM 2 4 0.000626 0.302317 0.433919
EDGE 2 -0.000626 0.302317 0.066081
EDGE 2 -0.000626 0.697683 0.566081
EDGE 2 -0.015743 0.000000 0.364732
EDGE 2 0.015743 -0.000000 0.635268

#MMJT_TO_anneal_parms 18 69.979582483 7.564009392 8.853149966 1.761302560 0.015743130 0.000000005 0.135268103 0.000625643 0.302317461 0.433918987 -0.018794163 -0.020278951 0.197660148 0.422163184 0.019370579 1.185837556 0.541629937 0.325893080 0.865945542
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 9 0
# 0 3 1
# 0 22 1
# 1 3 1
# 1 12 1

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13L_2_70021

CIF file

CGD file