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115L_2_104

Structure Data

Name

115L_2_104

Type Code

n/a

Spacegroup

115

P -4 m 2

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

14.798

UC volume (Å³)

1081.239

avg. TD₁₀

137

Lattice Parameters

13.959

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_104_1D_bgbmin.cif
# energy = 0.093403
#FD = 14.80 T-atoms/1000 Angstroms^3

_cell_length_a           13.9591
_cell_length_b           13.9591
_cell_length_c           5.5489
_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 0.27196 0.11264 0.00005
O O_11_1 0.24465 0.00000 0.00005
O O_11_2 0.17304 0.17304 0.00000
O O_12_1 0.13661 0.32987 0.24995
O O_12_2 0.32987 0.13662 0.25005
Si Si2 0.11264 0.27196 0.49996
O O_22_1 0.00000 0.24466 0.49996
O O_22_2 0.17304 0.17304 0.50000

_iza_sc_Energy_eV_TO2 = 0.093403

_iza_sc_FrameworkDensity = 14.797957

_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 0.271955 0.112640 0.000048
EDGE 1 0.271955 -0.112640 0.000048
EDGE 1 0.112640 0.271955 -0.000048
EDGE 1 0.271956 0.112643 -0.499957
EDGE 1 0.271956 0.112643 0.500043
ATOM 2 4 0.112643 0.271956 0.499957
EDGE 2 -0.112643 0.271956 0.499957
EDGE 2 0.271956 0.112643 0.500043
EDGE 2 0.112640 0.271955 -0.000048
EDGE 2 0.112640 0.271955 0.999952

#MMJT_TO_anneal_parms 20 13.959057082 5.548889279 0.271955362 0.112640365 0.000047639 0.112642964 0.271955554 0.499957312 0.244651781 0.000048292 0.173036831 0.136609560 0.329866834 0.249951319 0.329870373 0.136620230 0.250045686 0.244663326 0.499964470 0.173036357 0.093403214
# Graph Descriptor
# 115
# 2
# 0 0 
# 6
# 0 13 0
# 0 17 0
# 0 17 1
# 0 18 1
# 1 15 1
# 1 18 1

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115L_2_104

CIF file

CGD file