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2L_2_57322

Structure Data

Name

2L_2_57322

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

32.008

UC volume (Å³)

124.968

avg. TD₁₀

565

Lattice Parameters

11.077

9.903

2.923

77.521

105.665

156.045

Topological Data

CS and VS

CS T1	1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170
VS T1	6.6.6.6_{2}.6_{2}.6_{2}

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_2L_2_57322_2D_bgbmin.cif
# energy = 0.787485
#FD = 32.01 T-atoms/1000 Angstroms^3

_cell_length_a           11.0774
_cell_length_b           9.9030
_cell_length_c           2.9230
_cell_angle_alpha        77.5213
_cell_angle_beta         105.6650
_cell_angle_gamma        156.0451
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26189 0.08129 0.51571
O O_11_1 0.25492 0.15977 0.95105
O O_12_1 0.01163 1.29606 0.61011
O O_12_2 0.54115 0.26100 0.78692
Si Si2 0.24563 0.64646 0.82325
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.787485

_iza_sc_FrameworkDensity = 32.008488

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.261895 0.081290 0.515706
EDGE 1 0.261895 0.081290 1.515706
EDGE 1 -0.245632 -0.646458 0.176748
EDGE 1 0.754368 0.353542 1.176748
EDGE 1 0.261895 0.081290 -0.484294
ATOM 2 4 0.245632 0.646458 0.823252
EDGE 2 -0.245632 0.353542 1.176748
EDGE 2 0.754368 1.353542 0.176748
EDGE 2 -0.261895 -0.081290 0.484294
EDGE 2 0.738105 0.918710 1.484294

#MMJT_TO_anneal_parms 21 11.077439045 9.902998582 2.922969586 1.353002491 1.844201395 2.723501481 0.261894606 0.081289645 0.515706130 0.245631848 0.646458199 0.823251536 0.254920555 0.159774575 0.951053417 0.011630441 1.296061640 0.610112273 0.541154940 0.261004509 0.786919973 0.787485198
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 23 1
# 1 14 1
# 1 25 1

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2L_2_57322

CIF file

CGD file