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139_5_6318080 Dupes Run TOTOPOL

Structure Data

Name

139_5_6318080

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

20.028

UC volume (Å³)

6390.914

avg. TD₁₀

919

Lattice Parameters

20.059

15.883

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 38 67 97 120 157 219 276 323 377 451 541 625
VS T1	4.5.6.8_{2}.6.8_{2}
CS T2	1 4 8 14 25 46 84 129 160 186 239 318 385 430 487 574
VS T2	4.4.4.6.4.6
CS T3	1 4 8 14 25 43 71 105 138 180 241 307 360 412 494 604
VS T3	4.4.4.6.4.10_{4}
CS T4	1 4 10 22 40 59 85 127 173 213 255 319 398 465 525 600
VS T4	4.5.4.6.10_{2}.12_{2}
CS T5	1 4 10 18 30 50 74 108 151 203 250 306 380 458 530 604
VS T5	4.4.5.6.6.10_{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_6318080_bgbmin.cif
# energy = 0.749642
#FD = 20.03 T-atoms/1000 Angstroms^3

_cell_length_a           20.0594
_cell_length_b           20.0594
_cell_length_c           15.8828
_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 0.07439 0.32243 0.25000
O O_11_1 0.11082 0.38918 0.25000
O O_11_2 0.00000 0.32565 0.24528
O O_12_1 0.10098 0.24632 0.27955
O O_13_1 0.14551 0.41995 0.15397
Si Si2 0.14391 0.25099 0.20169
O O_22_1 0.19891 0.30109 0.25000
O O_22_2 0.17886 0.17886 0.17864
O O_24_1 0.07635 0.27675 0.13188
Si Si3 0.07756 0.42328 0.09209
O O_33_1 0.09324 0.39015 0.00000
O O_33_2 0.06918 0.50000 0.07886
O O_33_3 0.00000 0.40250 0.12259
Si Si4 0.00000 0.24823 0.10255
O O_44_1 0.00000 0.24524 0.00000
O O_45_1 0.00000 0.17503 0.13684
Si Si5 0.00000 0.10236 0.10155
O O_55_1 0.06525 0.06525 0.13642
O O_55_2 0.00000 0.10299 0.00000

_iza_sc_Energy_eV_TO2 = 0.749642

_iza_sc_FrameworkDensity = 20.028471

_iza_sc_avgTD10 = 917.875

loop_
_iza_sc_CoordinationSequence
1 4 10 18 30 50 74 108 151 203 250 306 380 458 530 604 
1 4 10 22 40 59 85 127 173 213 255 319 398 465 525 600 
1 4 8 14 25 43 71 105 138 180 241 307 360 412 494 604 
1 4 11 21 38 67 97 120 157 219 276 323 377 451 541 625 
1 4 8 14 25 46 84 129 160 186 239 318 385 430 487 574

loop_
_iza_sc_VertexSymbols
4.4.5.6.6.10_{2}
4.5.4.6.10_{2}.12_{2}
4.4.4.6.4.10_{4}
4.5.6.8_{2}.6.8_{2}
4.4.4.6.4.6

#MMJT_TO_anneal_parms 42 20.059365199 15.882826820 0.074390849 0.322432174 0.249999490 0.143907680 0.250990675 0.201694123 0.077555228 0.423276033 0.092094955 0.248229227 0.102547196 0.102360897 0.101551958 0.389178156 0.325651235 0.245276755 0.100975149 0.246318115 0.279553671 0.145513616 0.419945540 0.153968825 0.301094887 0.178861922 0.178639500 0.076348123 0.276746538 0.131879156 0.093240819 0.390147790 0.069182135 0.078855723 0.402495594 0.122592218 0.245244248 0.175030013 0.136838161 0.065245326 0.136422713 0.102988544 0.749641625
# Graph Descriptor
# 139
# 5
# 0 0 0 15 15 
# 14
# 0 22 0
# 0 40 0
# 0 0 1
# 0 22 2
# 1 22 1
# 1 44 1
# 1 0 3
# 2 27 2
# 2 39 2
# 2 40 2
# 3 8 3
# 3 0 4
# 4 4 4
# 4 8 4