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115L_2_107

Structure Data

Name

115L_2_107

Type Code

n/a

Spacegroup

115

P -4 m 2

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

16.281

UC volume (Å³)

982.717

avg. TD₁₀

137

Lattice Parameters

13.308

5.549

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.4.4.4.8.0

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_115L_2_107_1D_bgbmin.cif
# energy = 0.093330
#FD = 16.28 T-atoms/1000 Angstroms^3

_cell_length_a           13.3077
_cell_length_b           13.3077
_cell_length_c           5.5491
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28497 0.11802 0.25000
O O_11_1 0.25575 0.00000 0.25002
O O_12_1 0.18176 0.18176 0.25000
O O_12_2 0.14287 0.34584 0.00000
O O_12_3 0.34585 0.14287 0.49999
Si Si2 0.11802 0.28498 0.25001
O O_22_1 0.00000 0.25576 0.25001

_iza_sc_Energy_eV_TO2 = 0.093330

_iza_sc_FrameworkDensity = 16.281382

_iza_sc_avgTD10 = 136.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16 
1 4 8 12 15 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.0
4.4.4.4.8.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.284975 0.118018 0.250003
EDGE 1 0.284975 -0.118018 0.250003
EDGE 1 0.118021 0.284977 0.250006
EDGE 1 0.284977 0.118021 -0.250006
EDGE 1 0.284977 0.118021 0.749994
ATOM 2 4 0.118021 0.284977 0.250006
EDGE 2 -0.118021 0.284977 0.250006
EDGE 2 0.284975 0.118018 0.250003
EDGE 2 0.118018 0.284975 -0.250003
EDGE 2 0.118018 0.284975 0.749997

#MMJT_TO_anneal_parms 21 13.307735448 5.549072411 0.284974697 0.118018034 0.250003399 0.118021139 0.284977412 0.250006197 0.255753694 0.250016947 0.181757282 0.181756871 0.249997661 0.142867048 0.345839301 0.000002259 0.345852818 0.142868145 0.499992587 0.255759977 0.250010473 0.093329601
# Graph Descriptor
# 115
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 17 1
# 0 18 1
# 1 15 1

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115L_2_107

CIF file

CGD file