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139_5_7932366 Dupes Run TOTOPOL

Structure Data

Name

139_5_7932366

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

23.053

UC volume (Å³)

4164.205

avg. TD₁₀

977

Lattice Parameters

19.706

10.724

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 33 51 83 127 169 206 252 318 401 482 544 611
VS T1	4.6.4.6.4.6
CS T2	1 4 12 21 36 56 88 118 164 215 262 323 382 457 543 628
VS T2	5.6.6.6.6.6
CS T3	1 4 11 25 45 69 93 125 169 216 272 332 393 457 531 629
VS T3	4.6.6.6_{2}.6.6_{2}
CS T4	1 4 10 20 37 62 93 127 167 202 248 324 400 474 544 618
VS T4	4.5.4.5.7_{2}.8
CS T5	1 4 10 22 38 56 83 120 163 209 255 310 387 466 537 619
VS T5	4.5.4.6.6.20_{12}

Topological Spheres data

D_i	D_f	D_sf
4.55	1.11	1.11

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_7932366_bgbmin.cif
# energy = 0.282557
#FD = 23.05 T-atoms/1000 Angstroms^3

_cell_length_a           19.7056
_cell_length_b           19.7056
_cell_length_c           10.7239
_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 0.13956 0.24749 0.25000
O O_11_1 0.18810 0.31190 0.25000
O O_11_2 0.17991 0.17991 0.29859
O O_12_1 0.11749 0.23919 0.11455
O O_13_1 0.06962 0.26443 0.33133
Si Si2 0.08504 0.19961 0.00000
O O_22_1 0.00000 0.21498 0.00000
O O_22_2 0.12344 0.12344 0.00000
Si Si3 0.00000 0.25859 0.25000
O O_34_1 0.00000 0.17839 0.21276
O O_35_1 0.00000 0.32357 0.15069
Si Si4 0.00000 0.10250 0.15382
O O_44_1 0.06517 0.06517 0.21081
O O_44_2 0.00000 0.09227 0.00000
Si Si5 0.00000 0.40963 0.15805
O O_55_1 0.00000 0.43279 0.00000
O O_55_2 0.06467 0.43533 0.25000

_iza_sc_Energy_eV_TO2 = 0.282557

_iza_sc_FrameworkDensity = 23.053461

_iza_sc_avgTD10 = 975.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 56 83 120 163 209 255 310 387 466 537 619 
1 4 10 20 37 62 93 127 167 202 248 324 400 474 544 618 
1 4 12 21 36 56 88 118 164 215 262 323 382 457 543 628 
1 4 9 19 33 51 83 127 169 206 252 318 401 482 544 611 
1 4 11 25 45 69 93 125 169 216 272 332 393 457 531 629

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.20_{12}
4.5.4.5.7_{2}.8
5.6.6.6.6.6
4.6.4.6.4.6
4.6.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 33 19.705639940 10.723931055 0.139555369 0.247494516 0.249997161 0.085039145 0.199606761 0.258585327 0.249999870 0.102499269 0.153817237 0.409626061 0.158047476 0.311896858 0.179911501 0.298592196 0.117489714 0.239185222 0.114553787 0.069623297 0.264433225 0.331326486 0.214975316 0.123439707 0.178386821 0.212762866 0.323567325 0.150692670 0.065171368 0.210814220 0.092265167 0.432788945 0.435334326 0.282556908
# Graph Descriptor
# 139
# 5
# 0 12 15 15 15 
# 12
# 0 22 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 8 1
# 1 16 1
# 2 0 3
# 2 0 4
# 3 4 3
# 3 8 3
# 4 8 4
# 4 18 4