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194_6_283265212 Dupes Run TOTOPOL

Structure Data

Name

194_6_283265212

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.229

UC volume (Å³)

3956.929

avg. TD₁₀

965

Lattice Parameters

20.728

10.635

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 4 12 20 34 61 100 166 225 261 301 359 431 483 613
VS T1	3.3.3.3.12_{9}.0
CS T2	1 4 12 29 57 88 118 142 176 214 270 350 461 570 658 727
VS T2	6.6_{2}.6.6_{2}.6_{2}.8_{2}
CS T3	1 4 6 15 21 39 75 116 169 223 273 333 390 451 537 648
VS T3	3.6.3.8.4.12_{9}
CS T4	1 4 6 10 24 40 57 104 170 229 271 313 370 439 497 608
VS T4	3.8.3.8.4.0
CS T5	1 4 6 8 20 34 55 100 164 220 258 291 354 413 483 591
VS T5	3.6.3.6.4.0
CS T6	1 4 12 20 33 61 105 146 178 220 296 368 433 516 625 715
VS T6	6.8.6.8.6_{2}.12_{27}

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 1.017

data_194_6_283265212_bgbmin.cif
# energy = 0.999995
#FD = 21.23 T-atoms/1000 Angstroms^3

_cell_length_a           20.7278
_cell_length_b           20.7278
_cell_length_c           10.6346
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46674 0.32021 0.00080
O O_12_1 0.52245 0.33008 0.10863
O O_13_1 0.46420 0.39303 -0.00367
O O_14_1 0.52856 0.33129 -0.09477
O O_15_1 0.24919 0.38409 0.02872
Si Si2 0.58054 0.41946 0.12992
O O_22_1 0.60084 0.39916 0.25000
O O_23_1 0.53649 0.46351 0.13275
Si Si3 0.51747 0.48253 0.00013
O O_34_1 0.53877 0.46123 -0.13836
Si Si4 0.41595 0.58405 0.13598
O O_44_1 0.39217 0.60783 0.25000
Si Si5 0.16582 0.33165 0.08447
O O_55_1 0.16195 0.32389 0.25000
O O_56_1 0.12629 0.25258 -0.00411
Si Si6 0.16751 0.08376 0.07445
O O_66_1 0.12617 0.12617 0.00000
O O_66_2 0.16662 0.08331 0.25000

_iza_sc_Energy_eV_TO2 = 0.999995

_iza_sc_FrameworkDensity = 21.228674

_iza_sc_avgTD10 = 963.571

loop_
_iza_sc_CoordinationSequence
1 4 6 15 21 39 75 116 169 223 273 333 390 451 537 648 
1 4 6 10 24 40 57 104 170 229 271 313 370 439 497 608 
1 4 4 12 20 34 61 100 166 225 261 301 359 431 483 613 
1 4 6 8 20 34 55 100 164 220 258 291 354 413 483 591 
1 4 12 20 33 61 105 146 178 220 296 368 433 516 625 715 
1 4 12 29 57 88 118 142 176 214 270 350 461 570 658 727

loop_
_iza_sc_VertexSymbols
3.6.3.8.4.12_{9}
3.8.3.8.4.0
3.3.3.3.12_{9}.0
3.6.3.6.4.0
6.8.6.8.6_{2}.12_{27}
6.6_{2}.6.6_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 38 20.727756241 10.634600788 0.466738120 0.320206434 0.000800662 0.419463362 0.129918093 0.482525274 0.000133575 0.584045373 0.135978186 0.331645116 0.084467981 0.083756702 0.074448413 0.522451041 0.330078057 0.108634728 0.464204793 0.393034620 -0.003667265 0.528564297 0.331294341 -0.094772481 0.249186257 0.384092660 0.028721879 0.399156001 0.463508708 0.132745106 0.461229783 -0.138361030 0.607830710 0.323890727 0.252582234 -0.004114911 0.126171516 0.083307783 0.999994582
# Graph Descriptor
# 194
# 6
# 0 14 14 14 15 16 
# 12
# 0 0 1
# 0 0 2
# 0 7 3
# 0 7 4
# 1 15 1
# 1 0 2
# 2 7 3
# 3 15 3
# 4 16 4
# 4 7 5
# 5 7 5
# 5 18 5