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127L_1_2

Structure Data

Name

127L_1_2

Type Code

n/a

Spacegroup

127

P 4/m b m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.094

UC volume (Å³)

994.183

avg. TD₁₀

270

Lattice Parameters

10.234

9.492

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77
VS T1	4.4.4.8.4.8

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_127L_1_2_2D_bgbmin.cif
# energy = 0.010984
#FD = 16.09 T-atoms/1000 Angstroms^3

_cell_length_a           10.2341
_cell_length_b           10.2341
_cell_length_c           9.4922
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m b m'
_symmetry_Int_Tables_number 127

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13831 0.15410 0.17001
O O_11_1 0.18277 0.00988 0.22249
O O_11_2 0.14310 0.15958 0.00000
O O_11_3 0.23659 0.26341 0.23414

_iza_sc_Energy_eV_TO2 = 0.010984

_iza_sc_FrameworkDensity = 16.093643

_iza_sc_avgTD10 = 269.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 19 24 29 35 40 45 51 56 61 67 72 77

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.138310 0.154098 0.170013
EDGE 1 -0.154098 0.138310 0.170013
EDGE 1 0.138310 0.154098 -0.170013
EDGE 1 0.345902 0.361690 0.170013
EDGE 1 0.154098 -0.138310 0.170013

#MMJT_TO_anneal_parms 12 10.234082991 9.492218797 0.138310332 0.154098124 0.170012656 0.182772990 0.009875090 0.222488427 0.143101641 0.159582198 0.263409047 0.234139484 0.010984366
# Graph Descriptor
# 127
# 1
# 0 
# 3
# 0 4 0
# 0 28 0
# 0 42 0

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127L_1_2

CIF file

CGD file