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229_5_489716 Dupes Run TOTOPOL

Structure Data

Name

229_5_489716

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

1.763

UC volume (Å³)

272299.396

avg. TD₁₀

129

Lattice Parameters

64.816

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 9 13 19 23 24 24 24 24 24 24
VS T1	4.4.4.4.4.0
CS T2	1 4 7 8 9 12 15 16 16 17 20 23 24 24 25 29
VS T2	4.4.4.4.4.0
CS T3	1 4 7 9 12 15 16 16 16 16 17 20 23 25 29 36
VS T3	4.4.4.4.4.0
CS T4	1 4 7 8 8 9 12 15 17 20 23 24 24 24 24 25
VS T4	4.4.4.4.4.0
CS T5	1 4 8 12 15 16 16 16 16 16 16 17 21 28 36 43
VS T5	4.4.4.8.4.0

Topological Spheres data

D_i	D_f	D_sf
58.25	36.86	36.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_489716_bgbmin.cif
# energy = 0.079559
#FD = 1.76 T-atoms/1000 Angstroms^3

_cell_length_a           64.8160
_cell_length_b           64.8160
_cell_length_c           64.8160
_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 0.47495 0.22925 0.02393
O O_11_1 0.46547 0.25000 0.03453
O O_11_2 0.46838 0.22934 0.00000
O O_11_3 0.47433 0.27067 0.00000
O O_12_1 0.46613 0.29212 0.03403
Si Si2 0.47498 0.31336 0.02381
O O_22_1 0.46816 0.31326 0.00000
O O_22_2 0.47480 0.18658 0.00000
O O_23_1 0.46587 0.33463 0.03401
Si Si3 0.47495 0.14411 0.02377
O O_33_1 0.46800 0.14437 0.00000
O O_33_2 0.47501 0.35589 0.00000
O O_34_1 0.46638 0.37743 0.03381
Si Si4 0.47508 0.39866 0.02309
O O_44_1 0.46581 0.39946 0.00000
O O_44_2 0.47819 0.10247 0.00000
O O_45_1 0.46867 0.42010 0.03491
Si Si5 0.47550 0.44243 0.02450
O O_55_1 0.47218 0.44117 0.00000
O O_55_2 0.47074 0.05316 0.00000
O O_55_3 0.46107 0.46107 0.03356

_iza_sc_Energy_eV_TO2 = 0.079559

_iza_sc_FrameworkDensity = 1.762765

_iza_sc_avgTD10 = 127.600

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 9 13 19 23 24 24 24 24 24 24 
1 4 7 8 8 9 12 15 17 20 23 24 24 24 24 25 
1 4 7 8 9 12 15 16 16 17 20 23 24 24 25 29 
1 4 7 9 12 15 16 16 16 16 17 20 23 25 29 36 
1 4 8 12 15 16 16 16 16 16 16 17 21 28 36 43

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.8.4.0

#MMJT_TO_anneal_parms 51 64.816007790 0.474953511 0.229247874 0.023927583 0.474975771 0.313359011 0.023810499 0.474954726 0.144105204 0.023771261 0.475076840 0.398662151 0.023094311 0.475499278 0.442428488 0.024498983 0.034529643 0.468380104 0.229342655 0.474325048 0.270670663 0.466134708 0.292118106 0.034030696 0.468157687 0.313255184 0.474796660 0.186580412 0.465868170 0.334628004 0.034014481 0.467996964 0.144367950 0.475012329 0.355892001 0.466379734 0.377429707 0.033805381 0.465810404 0.399460989 0.478188832 0.102470111 0.468666036 0.420098648 0.034913502 0.472176575 0.441165515 0.470742273 0.053157527 0.461069155 0.033564029 0.079558880
# Graph Descriptor
# 229
# 5
# 0 0 0 0 0 
# 16
# 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 57 2
# 2 48 3
# 3 53 3
# 3 57 3
# 3 0 4
# 4 53 4
# 4 57 4
# 4 76 4