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139_5_3292496 Dupes Run TOTOPOL

Structure Data

Name

139_5_3292496

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

20.988

UC volume (Å³)

6861.154

avg. TD₁₀

762

Lattice Parameters

19.888

17.346

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 71 95 124 158 197 239 282 328 377 430
VS T1	4.6.4.6.6.8
CS T2	1 4 9 18 32 49 70 98 130 159 188 226 273 326 386 452
VS T2	4.4.4.6_{2}.8_{2}.8_{2}

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 1.014

data_139_5_3292496_bgbmin.cif
# energy = 0.558775
#FD = 20.99 T-atoms/1000 Angstroms^3

_cell_length_a           19.8883
_cell_length_b           19.8883
_cell_length_c           17.3461
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23865 0.42651 0.08214
O O_11_1 0.26353 0.40918 0.00000
O O_11_2 0.19962 0.50000 0.08005
O O_12_1 0.19270 0.35820 0.10637
O O_13_1 0.31184 0.43402 0.12174
Si Si2 0.16085 0.27884 0.09410
O O_22_1 0.13875 0.27258 0.00000
O O_22_2 0.22131 0.22131 0.10969
O O_24_1 0.23145 0.40445 0.34170
Si Si3 0.32485 0.42704 0.20876
O O_33_1 0.32971 0.50000 0.25286
O O_33_2 0.39603 0.39603 0.22234
O O_34_1 0.26528 0.37349 0.23043
Si Si4 0.20531 0.42193 0.25000
O O_44_1 0.21079 0.50000 0.22722
O O_45_1 0.13574 0.41383 0.29628
Si Si5 0.06937 0.43063 0.25000
O O_55_1 0.00000 0.42537 0.29908

_iza_sc_Energy_eV_TO2 = 0.558775

_iza_sc_FrameworkDensity = 20.987798

_iza_sc_avgTD10 = 761.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 70 98 130 159 188 226 273 326 386 452 
1 4 10 20 33 50 71 95 124 158 197 239 282 328 377 430 
1 4 10 20 33 50 71 95 124 158 197 239 282 328 377 430 
1 4 10 20 33 50 71 95 124 158 197 239 282 328 377 430 
1 4 9 18 32 49 70 98 130 159 188 226 273 326 386 452

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.8_{2}.8_{2}
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8
4.4.4.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 46 19.888280798 17.346071287 0.238654952 0.426513991 0.082139476 0.160850566 0.278841168 0.094095531 0.324848139 0.427035855 0.208762156 0.205311128 0.421932188 0.249999948 0.430630523 0.263529142 0.409182993 0.199621929 0.080050097 0.192699465 0.358203260 0.106368748 0.311839591 0.434021219 0.121739405 0.138752704 0.272581337 0.221312374 0.109689546 0.231452397 0.404452435 0.341700460 0.329710726 0.252858129 0.396025599 0.222340312 0.265283103 0.373493143 0.230428215 0.210791697 0.227221275 0.135737904 0.413834834 0.296283151 0.425373372 0.299075259 0.558774868
# Graph Descriptor
# 139
# 5
# 0 0 0 0 7 
# 13
# 0 27 0
# 0 39 0
# 0 0 1
# 0 0 2
# 1 27 1
# 1 44 1
# 1 22 3
# 2 39 2
# 2 44 2
# 2 0 3
# 3 39 3
# 3 0 4
# 4 33 4