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229_5_8047886 Dupes Run TOTOPOL

Structure Data

Name

229_5_8047886

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

21.630

UC volume (Å³)

19972.435

avg. TD₁₀

890

Lattice Parameters

27.132

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 81 115 158 208 262 320 381 446 518 596
VS T1	4.6.4.6.6.8
CS T2	1 4 10 19 33 53 75 106 146 185 230 288 354 423 500 579
VS T2	4.5.4.12.5.6
CS T3	1 4 10 19 30 46 70 102 141 182 224 274 340 420 499 572
VS T3	4.4.5_{2}.6.8.8
CS T4	1 4 10 20 34 54 79 109 149 195 243 294 347 408 487 583
VS T4	4.4.5.8.6.12_{2}
CS T5	1 4 10 19 33 54 80 110 143 184 236 295 360 427 491 557
VS T5	4.5.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
10.56	4.14	4.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_229_5_8047886_bgbmin.cif
# energy = 0.289979
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           27.1317
_cell_length_b           27.1317
_cell_length_c           27.1317
_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 0.22285 0.14014 0.06051
O O_11_1 0.22245 0.13263 0.00000
O O_11_2 0.18178 0.18178 0.07467
O O_11_3 0.20878 0.08830 0.08830
O O_12_1 0.27809 0.15816 0.08217
Si Si2 0.32934 0.16521 0.05109
O O_22_1 0.31770 0.14121 0.00000
O O_23_1 0.34676 0.22067 0.04516
O O_24_1 0.43213 0.36414 0.12272
Si Si3 0.34781 0.27228 0.06789
O O_33_1 0.30698 0.30698 0.04501
O O_34_1 0.40436 0.30057 0.06185
O O_35_1 0.32401 0.25633 0.11823
Si Si4 0.43604 0.35512 0.06396
O O_44_1 0.44772 0.14610 0.00000
O O_44_2 0.40362 0.40362 0.04547
Si Si5 0.32375 0.25000 0.17625
O O_55_1 0.30065 0.30065 0.20047

_iza_sc_Energy_eV_TO2 = 0.289979

_iza_sc_FrameworkDensity = 21.629829

_iza_sc_avgTD10 = 888.778

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 81 115 158 208 262 320 381 446 518 596 
1 4 10 19 33 54 80 110 143 184 236 295 360 427 491 557 
1 4 10 19 33 53 75 106 146 185 230 288 354 423 500 579 
1 4 10 20 34 54 79 109 149 195 243 294 347 408 487 583 
1 4 10 19 30 46 70 102 141 182 224 274 340 420 499 572

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.5.4.6.6.8_{2}
4.5.4.12.5.6
4.4.5.8.6.12_{2}
4.4.5_{2}.6.8.8

#MMJT_TO_anneal_parms 45 27.131692333 0.222850219 0.140135826 0.060509639 0.329340443 0.165205106 0.051085318 0.347809976 0.272278720 0.067891151 0.436043123 0.355122750 0.063956844 0.176254845 0.222448166 0.132631844 0.181775960 0.074666043 0.208777104 0.088300603 0.278093092 0.158161058 0.082165671 0.317697037 0.141205459 0.346758446 0.220667841 0.045161476 0.432134469 0.364135380 0.122715871 0.306978737 0.045011011 0.404359349 0.300569373 0.061849211 0.324011416 0.256331842 0.118228396 0.447719050 0.146104379 0.403615995 0.045468479 0.300653766 0.200470872 0.289978585
# Graph Descriptor
# 229
# 5
# 0 0 0 0 5 
# 13
# 0 53 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 53 1
# 1 0 2
# 1 48 3
# 2 76 2
# 2 0 3
# 2 0 4
# 3 57 3
# 3 76 3
# 4 59 4