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127L_2_536

Structure Data

Name

127L_2_536

Type Code

n/a

Spacegroup

127

P 4/m b m

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

2.580

UC volume (Å³)

9301.775

avg. TD₁₀

Lattice Parameters

41.168

5.488

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_2_536_1D_bgbmin.cif
# energy = 0.063745
#FD = 2.58 T-atoms/1000 Angstroms^3

_cell_length_a           41.1684
_cell_length_b           41.1684
_cell_length_c           5.4883
_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 0.23137 0.21773 0.25000
O O_11_1 0.22573 0.19681 0.00000
O O_11_2 0.22573 0.19681 0.50000
O O_11_3 0.26822 0.23178 0.25000
O O_12_1 0.20653 0.24847 0.25000
Si Si2 0.21258 0.28742 0.25000
O O_22_1 0.19727 0.30273 0.00000
O O_22_2 0.19727 0.30273 0.50000

_iza_sc_Energy_eV_TO2 = 0.063745

_iza_sc_FrameworkDensity = 2.580131

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.231369 0.217726 0.250002
EDGE 1 0.231369 0.217726 -0.250002
EDGE 1 0.231369 0.217726 0.749998
EDGE 1 0.282274 0.268631 0.250002
EDGE 1 0.212579 0.287421 0.250005
ATOM 2 4 0.212579 0.287421 0.250005
EDGE 2 0.212579 0.287421 -0.250005
EDGE 2 0.212579 0.287421 0.749995
EDGE 2 0.231369 0.217726 0.250002
EDGE 2 0.282274 0.268631 0.250002

#MMJT_TO_anneal_parms 18 41.168436858 5.488336452 0.231369355 0.217726020 0.250001620 0.287420875 0.250004703 0.225727944 0.196812700 0.225730220 0.196811134 0.231784250 0.249996487 0.206532619 0.248468991 0.250001398 0.302729178 0.302731304 0.063744927
# Graph Descriptor
# 127
# 2
# 0 14 
# 6
# 0 28 0
# 0 29 0
# 0 42 0
# 0 0 1
# 1 20 1
# 1 21 1

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127L_2_536

CIF file

CGD file