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2L_2_107989

Structure Data

Name

2L_2_107989

Type Code

n/a

Spacegroup

P -1

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

31.421

UC volume (Å³)

127.304

avg. TD₁₀

382

Lattice Parameters

5.657

9.270

8.223

161.277

112.215

71.104

Topological Data

CS and VS

CS T1	1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114
VS T1	4.4.4.0.6_{2}.6_{2}
CS T2	1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114
VS T2	4.8_{8}.4.8_{12}.4.8_{12}

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_107989_2D_bgbmin.cif
# energy = 0.458424
#FD = 31.42 T-atoms/1000 Angstroms^3

_cell_length_a           5.6574
_cell_length_b           9.2703
_cell_length_c           8.2229
_cell_angle_alpha        161.2768
_cell_angle_beta         112.2148
_cell_angle_gamma        71.1043
_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 0.17523 0.67245 0.00037
O O_11_1 0.23206 0.22958 0.66438
O O_12_1 0.34199 0.59822 0.79879
O O_12_2 0.13105 0.40220 0.20684
Si Si2 0.25265 0.25785 0.25926
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.458424

_iza_sc_FrameworkDensity = 31.420911

_iza_sc_avgTD10 = 381.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 26 34 42 50 58 66 74 82 90 98 106 114 
1 4 9 17 26 34 42 50 58 66 74 82 90 98 106 114

loop_
_iza_sc_VertexSymbols
4.4.4.0.6_{2}.6_{2}
4.8_{8}.4.8_{12}.4.8_{12}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.175234 0.672453 0.000367
EDGE 1 0.175234 1.672453 1.000367
EDGE 1 0.252650 0.257847 -0.740737
EDGE 1 -0.252650 0.742153 -0.259263
EDGE 1 0.175234 -0.327547 -0.999633
ATOM 2 4 0.252650 0.257847 0.259263
EDGE 2 -0.252650 -0.257847 -0.259263
EDGE 2 0.747350 -0.257847 -0.259263
EDGE 2 0.175234 0.672453 1.000367
EDGE 2 -0.175234 0.327547 -0.000367

#MMJT_TO_anneal_parms 21 5.657442376 9.270278783 8.222854556 2.814810814 1.958517941 1.241003289 0.175233895 0.672453489 0.000366923 0.252649838 0.257846810 0.259263251 0.232059314 0.229579143 0.664383119 0.341993244 0.598220364 0.798787557 0.131046402 0.402197946 0.206841795 0.458424144
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 4 0
# 0 2 1
# 0 12 1
# 1 9 1
# 1 18 1

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2L_2_107989

CIF file

CGD file