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194_6_100428492 Dupes Run TOTOPOL

Structure Data

Name

194_6_100428492

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.72

FD (T/1000 Å³)

21.073

UC volume (Å³)

6833.560

avg. TD₁₀

811

Lattice Parameters

22.859

15.101

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 68 99 132 166 208 262 318 369 427 494
VS T1	4.4.6.8_{2}.8_{3}.8_{4}
CS T2	1 4 9 17 28 41 58 84 122 165 203 239 286 349 419 485
VS T2	4.6.4.6.4.8_{2}
CS T3	1 4 10 19 33 55 81 110 144 180 221 272 330 398 473 546
VS T3	4.6_{2}.4.8.6_{2}.6_{3}
CS T4	1 4 10 20 34 52 75 105 136 171 216 262 316 379 444 515
VS T4	4.4.6.6_{4}.6_{2}.6_{2}
CS T5	1 4 9 17 29 45 66 96 136 176 211 252 306 369 438 512
VS T5	4.6.4.6_{3}.4.8
CS T6	1 4 10 21 38 59 80 105 142 185 228 278 336 400 473 550
VS T6	4.4.6_{2}.8_{2}.6_{2}.8_{3}

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_100428492_bgbmin.cif
# energy = 0.720565
#FD = 21.07 T-atoms/1000 Angstroms^3

_cell_length_a           22.8589
_cell_length_b           22.8589
_cell_length_c           15.1010
_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 0.45679 0.41137 0.08276
O O_11_1 0.44486 0.44486 0.00000
O O_11_2 0.53300 0.46700 0.12121
O O_12_1 0.39264 0.39684 0.14714
O O_13_1 0.44942 0.34158 0.04282
Si Si2 0.33733 0.42468 0.15186
O O_22_1 0.31400 0.42095 0.25000
O O_23_1 0.26598 0.38366 0.10256
O O_24_1 0.36938 0.50136 0.12153
Si Si3 0.26914 0.39259 0.00005
O O_35_1 0.32224 0.26056 -0.00527
O O_36_1 0.34372 0.22886 0.08687
Si Si4 0.33402 0.54577 0.14378
O O_44_1 0.33348 0.55194 0.25000
O O_44_2 0.37968 0.62032 0.10242
O O_44_3 0.25667 0.51335 0.10698
Si Si5 0.24860 0.19131 0.00000
O O_55_1 0.17194 0.17194 0.00000
O O_55_2 0.25657 0.12829 -0.03067
O O_56_1 0.23197 0.21867 -0.09834
Si Si6 0.27004 0.20231 0.14196
O O_66_1 0.28466 0.22327 0.25000
O O_66_2 0.23521 0.11761 0.14135

_iza_sc_Energy_eV_TO2 = 0.720565

_iza_sc_FrameworkDensity = 21.072548

_iza_sc_avgTD10 = 809.833

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 66 96 136 176 211 252 306 369 438 512 
1 4 10 19 30 45 68 99 132 166 208 262 318 369 427 494 
1 4 10 20 34 52 75 105 136 171 216 262 316 379 444 515 
1 4 9 17 28 41 58 84 122 165 203 239 286 349 419 485 
1 4 10 19 33 55 81 110 144 180 221 272 330 398 473 546 
1 4 10 21 38 59 80 105 142 185 228 278 336 400 473 550

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.4.8
4.4.6.8_{2}.8_{3}.8_{4}
4.4.6.6_{4}.6_{2}.6_{2}
4.6.4.6.4.8_{2}
4.6_{2}.4.8.6_{2}.6_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 59 22.858889757 15.100959454 0.456793412 0.411369310 0.082759859 0.337332810 0.424676162 0.151856230 0.269136987 0.392587945 0.000051540 0.334016908 0.545767206 0.143780090 0.248596142 0.191313817 0.000000691 0.270042827 0.202308155 0.141959117 0.444860602 0.467000607 0.121206194 0.392635294 0.396840078 0.147142355 0.449418737 0.341580719 0.042824137 0.313996453 0.420951161 0.265982607 0.383661303 0.102557165 0.369376397 0.501364791 0.121525012 0.322236310 0.260556670 -0.005272745 0.343716803 0.228859681 0.086869187 0.333484287 0.551940830 0.620323787 0.102424043 0.513345667 0.106977937 0.171942453 0.128287412 -0.030667954 0.231969549 0.218666762 -0.098337776 0.284660666 0.223273853 0.117605986 0.141347149 0.720565107
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# 6
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# 17
# 0 7 0
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# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 4
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 7 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 37 5