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57L_2_27235

Structure Data

Name

57L_2_27235

Type Code

n/a

Spacegroup

P b c m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

32.485

UC volume (Å³)

492.529

avg. TD₁₀

463

Lattice Parameters

9.288

4.864

10.902

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_27235_2D_bgbmin.cif
# energy = 0.503073
#FD = 32.49 T-atoms/1000 Angstroms^3

_cell_length_a           9.2883
_cell_length_b           4.8640
_cell_length_c           10.9019
_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 0.32156 0.43736 0.11965
O O_11_1 0.38793 0.25000 0.00000
O O_11_2 0.40925 0.39721 0.25000
O O_12_1 0.18904 0.27556 0.13274
O O_12_2 0.25155 -0.24169 0.11512
Si Si2 0.11939 0.00000 0.11773
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.04228 -0.04586 0.25000

_iza_sc_Energy_eV_TO2 = 0.503073

_iza_sc_FrameworkDensity = 32.485347

_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 0.321563 0.437360 0.119649
EDGE 1 0.321563 0.062640 -0.119649
EDGE 1 0.321563 0.437360 0.380351
EDGE 1 0.119390 0.000000 0.117729
EDGE 1 0.119390 1.000000 0.117729
ATOM 2 4 0.119390 0.000000 0.117729
EDGE 2 -0.119390 -0.000000 -0.117729
EDGE 2 0.119390 0.000000 0.382271
EDGE 2 0.321563 0.437360 0.119649
EDGE 2 0.321563 -0.562640 0.119649

#MMJT_TO_anneal_parms 20 9.288307651 4.864017237 10.901864366 0.321563168 0.437359831 0.119648868 0.119389874 0.000000081 0.117728905 0.387931453 0.409246668 0.397211386 0.189036180 0.275563639 0.132737422 0.251547097 -0.241686557 0.115122642 0.042281747 -0.045857469 0.503072980
# Graph Descriptor
# 57
# 2
# 0 0 
# 6
# 0 7 0
# 0 15 0
# 0 0 1
# 0 1 1
# 1 9 1
# 1 15 1

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57L_2_27235

CIF file

CGD file