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57L_2_27245

Structure Data

Name

57L_2_27245

Type Code

n/a

Spacegroup

P b c m

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

31.655

UC volume (Å³)

505.441

avg. TD₁₀

463

Lattice Parameters

9.250

5.021

10.883

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 34 44 52 60 69 79 88 97 107 116 125 135
VS T1	4.6.4.6.6.8_{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_57L_2_27245_2D_bgbmin.cif
# energy = 0.369771
#FD = 31.66 T-atoms/1000 Angstroms^3

_cell_length_a           9.2497
_cell_length_b           5.0210
_cell_length_c           10.8831
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31731 0.12229 0.12118
O O_11_1 0.40244 0.25000 0.00000
O O_11_2 0.40973 0.13471 0.25000
O O_12_1 0.19743 0.32732 0.13237
O O_12_2 0.23447 -0.16981 0.11098
Si Si2 0.11079 0.58488 0.11790
O O_22_1 0.00000 0.00000 0.00000
O O_22_2 0.02867 0.61360 0.25000

_iza_sc_Energy_eV_TO2 = 0.369771

_iza_sc_FrameworkDensity = 31.655308

_iza_sc_avgTD10 = 462.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 44 52 60 69 79 88 97 107 116 125 135 
1 4 10 21 34 44 52 60 69 79 88 97 107 116 125 135

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.317310 0.122288 0.121185
EDGE 1 0.317310 0.377712 -0.121185
EDGE 1 0.317310 0.122288 0.378815
EDGE 1 0.110791 0.584876 0.117901
EDGE 1 0.110791 -0.415124 0.117901
ATOM 2 4 0.110791 0.584876 0.117901
EDGE 2 -0.110791 0.415124 -0.117901
EDGE 2 0.110791 0.584876 0.382099
EDGE 2 0.317310 0.122288 0.121185
EDGE 2 0.317310 1.122288 0.121185

#MMJT_TO_anneal_parms 20 9.249746111 5.020988192 10.883145428 0.317310265 0.122288249 0.121184983 0.110791283 0.584876041 0.117901116 0.402440084 0.409731456 0.134705383 0.197431846 0.327319311 0.132366357 0.234466186 -0.169810982 0.110977555 0.028665238 0.613602682 0.369770525
# Graph Descriptor
# 57
# 2
# 0 0 
# 6
# 0 7 0
# 0 15 0
# 0 0 1
# 0 2 1
# 1 10 1
# 1 15 1

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57L_2_27245

CIF file

CGD file