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119_5_51970164 Dupes Run TOTOPOL

Structure Data

Name

119_5_51970164

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

27.331

UC volume (Å³)

2927.078

avg. TD₁₀

1126

Lattice Parameters

19.140

7.990

90.000

Topological Data

CS and VS

CS T1	1 4 10 23 43 65 93 140 198 253 321 405 485 561 657 778
VS T1	4.4.6.8_{3}.6_{2}.8
CS T2	1 4 10 19 33 56 88 129 180 238 294 359 450 549 638 734
VS T2	4.4.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 11 23 38 62 99 139 187 253 324 392 467 562 670 776
VS T3	4.6_{2}.6.6_{2}.6.12
CS T4	1 4 11 23 39 63 102 152 201 256 322 394 484 592 691 783
VS T4	4.8_{4}.6.6_{2}.6_{2}.6_{2}
CS T5	1 4 10 21 37 60 93 134 183 244 318 401 484 564 650 756
VS T5	4.6.4.6_{2}.6.8

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_119_5_51970164_bgbmin.cif
# energy = 1.000000
#FD = 27.33 T-atoms/1000 Angstroms^3

_cell_length_a           19.1396
_cell_length_b           19.1396
_cell_length_c           7.9904
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14060 0.06727 0.13655
O O_11_1 0.12787 0.00000 0.24685
O O_11_2 0.07293 0.07293 0.00000
O O_12_1 0.23333 0.06438 0.07169
O O_13_1 0.12048 0.12507 0.27337
Si Si2 0.30811 0.07437 0.16128
O O_22_1 0.33619 0.00000 0.22491
O O_24_1 0.11439 0.37603 -0.05585
O O_25_1 0.38945 0.23221 0.18498
Si Si3 0.09230 0.18556 0.16016
O O_33_1 0.00000 0.16877 0.14805
O O_33_2 0.16061 0.16061 0.00000
O O_34_1 0.09725 0.25573 0.30237
Si Si4 0.16517 0.37473 0.11606
O O_44_1 0.10877 0.39123 0.25000
O O_45_1 0.18182 0.29943 0.04552
Si Si5 0.31503 0.24015 0.09819
O O_55_1 0.31208 0.31208 0.00000
O O_55_2 0.26276 0.23724 0.25000

_iza_sc_Energy_eV_TO2 = 1.000000

_iza_sc_FrameworkDensity = 27.331038

_iza_sc_avgTD10 = 1124.600

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 56 88 129 180 238 294 359 450 549 638 734 
1 4 10 23 43 65 93 140 198 253 321 405 485 561 657 778 
1 4 11 23 39 63 102 152 201 256 322 394 484 592 691 783 
1 4 11 23 38 62 99 139 187 253 324 392 467 562 670 776 
1 4 10 21 37 60 93 134 183 244 318 401 484 564 650 756

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.6_{2}
4.4.6.8_{3}.6_{2}.8
4.8_{4}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.12
4.6.4.6_{2}.6.8

#MMJT_TO_anneal_parms 46 19.139567028 7.990420630 0.140603550 0.067268293 0.136548341 0.308112671 0.074370265 0.161276031 0.092300016 0.185557192 0.160159543 0.165165573 0.374732143 0.116063096 0.315027619 0.240148182 0.098187995 0.127869010 0.246852795 0.072925601 0.233334574 0.064376482 0.071690830 0.120481452 0.125073896 0.273368436 0.336192925 0.224912186 0.114394498 0.376028944 -0.055848147 0.389449150 0.232210453 0.184983970 0.168768671 0.148047165 0.160608893 0.097245803 0.255725661 0.302372015 0.391229375 0.181819890 0.299430929 0.045515849 0.312083993 0.237238120 0.999999943
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 13 1
# 1 17 3
# 1 26 4
# 2 15 2
# 2 17 2
# 2 26 3
# 3 26 3
# 3 17 4
# 4 17 4
# 4 26 4