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229_5_490914 Dupes Run TOTOPOL

Structure Data

Name

229_5_490914

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

2.187

UC volume (Å³)

219493.022

avg. TD₁₀

128

Lattice Parameters

60.322

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 9 11 13 16 18 18 21 26 29 32 35 39
VS T1	3.4.4.24_{8}.4.24_{8}
CS T2	1 4 8 11 11 10 12 15 17 20 24 29 33 32 31 35
VS T2	4.4.4.24_{16}.4.0
CS T3	1 4 7 9 12 14 12 10 13 20 27 31 33 35 34 30
VS T3	4.4.4.4.4.0
CS T4	1 4 6 6 8 12 15 16 17 19 20 22 26 31 39 45
VS T4	3.4.4.4.4.24_{8}

Topological Spheres data

D_i	D_f	D_sf
54.68	30.82	30.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_490914_bgbmin.cif
# energy = 0.171041
#FD = 2.19 T-atoms/1000 Angstroms^3

_cell_length_a           60.3217
_cell_length_b           60.3217
_cell_length_c           60.3217
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47325 0.27227 0.02471
O O_11_1 0.46334 0.25000 0.03666
O O_11_2 0.46320 0.27322 0.00000
O O_11_3 0.47667 0.22948 0.00000
O O_12_1 0.46330 0.20439 0.03320
Si Si2 0.47315 0.18027 0.02549
O O_22_1 0.46617 0.17578 0.00000
O O_22_2 0.47252 0.31961 0.00000
O O_23_1 0.46312 0.16050 0.04069
Si Si3 0.44220 0.35798 0.02747
O O_33_1 0.44292 0.35729 0.00000
O O_34_1 0.44994 0.38388 0.03692
O O_35_1 0.41632 0.35099 0.03683
Si Si4 0.43427 0.40206 0.02411
O O_44_1 0.44450 0.40875 0.00000
O O_44_2 0.42406 0.42406 0.03719
O O_45_1 0.41485 0.38627 0.02055
Si Si5 0.39885 0.36699 0.02406
O O_55_1 0.39199 0.35686 0.00000
O O_55_2 0.37696 0.37696 0.03728

_iza_sc_Energy_eV_TO2 = 0.171041

_iza_sc_FrameworkDensity = 2.186861

_iza_sc_avgTD10 = 127.200

loop_
_iza_sc_CoordinationSequence
1 4 7 9 12 14 12 10 13 20 27 31 33 35 34 30 
1 4 8 11 11 10 12 15 17 20 24 29 33 32 31 35 
1 4 7 8 9 11 13 16 18 18 21 26 29 32 35 39 
1 4 6 6 8 12 15 16 17 19 20 22 26 31 39 45 
1 4 6 6 8 12 15 16 17 19 20 22 26 31 39 45

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.24_{16}.4.0
3.4.4.24_{8}.4.24_{8}
3.4.4.4.4.24_{8}
3.4.4.4.4.24_{8}

#MMJT_TO_anneal_parms 50 60.321670896 0.473247699 0.272268712 0.024708824 0.473154350 0.180273977 0.025494442 0.442196076 0.357979380 0.027468905 0.434267673 0.402062522 0.024109718 0.398846514 0.366986031 0.024064100 0.036662238 0.463195683 0.273221610 0.476667289 0.229478789 0.463299994 0.204385060 0.033204260 0.466174590 0.175777772 0.472524384 0.319611207 0.463122756 0.160503530 0.040690654 0.442916842 0.357293753 0.449941157 0.383883440 0.036917032 0.416320250 0.350987414 0.036825700 0.444496949 0.408747158 0.424056694 0.037193471 0.414853747 0.386267733 0.020552625 0.391987014 0.356862138 0.376961331 0.037282432 0.171041403
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 15
# 0 48 0
# 0 53 0
# 0 57 0
# 0 48 1
# 1 53 1
# 1 57 1
# 1 48 2
# 2 53 2
# 2 0 3
# 2 0 4
# 3 53 3
# 3 76 3
# 3 0 4
# 4 53 4
# 4 76 4