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164L_3_315031

Structure Data

Name

164L_3_315031

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.599

UC volume (Å³)

11542.903

avg. TD₁₀

Lattice Parameters

69.292

2.776

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10
VS T1	4.4.4.4.5.0

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_164L_3_315031_1D_bgbmin.cif
# energy = 0.100443
#FD = 2.60 T-atoms/1000 Angstroms^3

_cell_length_a           69.2919
_cell_length_b           69.2919
_cell_length_c           2.7760
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50085 0.04553 0.65544
O O_11_1 0.48630 0.03747 1.15540
O O_11_2 0.51803 0.03606 0.65472
O O_12_1 0.51533 0.07246 0.65735
Si Si2 0.51402 0.09511 0.65800
O O_22_1 0.50179 0.09587 0.15812
O O_23_1 0.53893 0.11595 0.65836
Si Si3 0.56573 0.13146 0.65873
O O_33_1 0.57302 0.14605 1.15857

_iza_sc_Energy_eV_TO2 = 0.100443

_iza_sc_FrameworkDensity = 2.598997

_iza_sc_avgTD10 = 93.000

loop_
_iza_sc_CoordinationSequence
1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10 
1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10 
1 4 8 10 10 10 10 10 10 10 10 10 10 10 10 10

loop_
_iza_sc_VertexSymbols
4.4.4.4.5.0
4.4.4.4.5.0
4.4.4.4.5.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500851 0.045528 0.655440
EDGE 1 0.500851 0.045528 1.655440
EDGE 1 0.544677 0.045528 0.655440
EDGE 1 0.514015 0.095109 0.657997
EDGE 1 0.500851 0.045528 -0.344560
ATOM 2 4 0.514015 0.095109 0.657997
EDGE 2 0.514015 0.095109 1.657997
EDGE 2 0.565731 0.131463 0.658728
EDGE 2 0.500851 0.045528 0.655440
EDGE 2 0.514015 0.095109 -0.342003
ATOM 3 4 0.565731 0.131463 0.658728
EDGE 3 0.565731 0.131463 1.658728
EDGE 3 0.514015 0.095109 0.657997
EDGE 3 0.565731 0.131463 -0.341272
EDGE 3 0.581094 0.095109 0.657997

#MMJT_TO_anneal_parms 26 69.291858684 2.776006241 0.500851285 0.045528151 0.655439895 0.514015270 0.095108968 0.657997229 0.131462976 0.658728217 0.486300950 0.037473487 1.155401905 0.036060407 0.654723197 0.515329373 0.072458891 0.657345638 0.501792589 0.095872883 0.158115508 0.538928274 0.115951496 0.658357408 0.146047342 1.158565801 0.100442519
# Graph Descriptor
# 164
# 3
# 0 0 12 
# 6
# 0 1 0
# 0 45 0
# 0 0 1
# 1 1 1
# 1 0 2
# 2 1 2

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164L_3_315031

CIF file

CGD file