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2L_2_438680

Structure Data

Name

2L_2_438680

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

11.249

UC volume (Å³)

355.576

avg. TD₁₀

216

Lattice Parameters

7.136

5.049

13.743

73.105

129.891

109.842

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
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_2L_2_438680_2D_bgbmin.cif
# energy = 0.597823
#FD = 11.25 T-atoms/1000 Angstroms^3

_cell_length_a           7.1361
_cell_length_b           5.0494
_cell_length_c           13.7434
_cell_angle_alpha        73.1052
_cell_angle_beta         129.8908
_cell_angle_gamma        109.8421
_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 0.04676 0.09542 0.60986
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.29799 0.29359 0.62687
O O_12_2 0.01797 1.24494 0.35687
O O_12_3 0.16764 0.74002 0.44508
Si Si2 0.24152 0.43884 0.48100
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.597823

_iza_sc_FrameworkDensity = 11.249239

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.046759 0.095418 0.609858
EDGE 1 -0.046759 -0.095418 0.390142
EDGE 1 0.241523 0.438835 0.480996
EDGE 1 -0.241523 -0.438835 0.519004
EDGE 1 -0.241523 0.561165 0.519004
ATOM 2 4 0.241523 0.438835 0.480996
EDGE 2 0.758477 0.561165 0.519004
EDGE 2 0.046759 0.095418 0.609858
EDGE 2 -0.046759 -0.095418 0.390142
EDGE 2 -0.046759 0.904582 0.390142

#MMJT_TO_anneal_parms 21 7.136135107 5.049430084 13.743371155 1.275927021 2.267021912 1.917105714 0.046758740 0.095417621 0.609857967 0.241523256 0.438835369 0.480995603 0.297988309 0.293585773 0.626867616 0.017972362 1.244943962 0.356872450 0.167644015 0.740024464 0.445082909 0.597822624
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 22 1

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2L_2_438680

CIF file

CGD file