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194_6_109683885 Dupes Run TOTOPOL

Structure Data

Name

194_6_109683885

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

22.268

UC volume (Å³)

6466.573

avg. TD₁₀

910

Lattice Parameters

22.879

14.265

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 56 79 112 156 203 248 294 344 397 455 524
VS T1	4.6.4.8_{4}.6.6_{2}
CS T2	1 4 10 19 33 57 86 115 147 186 237 291 340 393 457 533
VS T2	4.6.4.6_{2}.6.6_{2}
CS T3	1 4 10 21 37 59 87 118 152 190 234 285 342 405 473 546
VS T3	4.6.4.8.6_{2}.8
CS T4	1 4 11 23 37 57 85 114 147 192 244 294 345 401 463 533
VS T4	4.6_{2}.6.6.6.8_{3}
CS T5	1 4 10 22 39 58 83 116 153 193 238 289 344 405 475 545
VS T5	4.4.6_{2}.8_{3}.8.8_{2}
CS T6	1 4 8 15 29 51 82 119 156 191 229 278 334 392 460 538
VS T6	4.4.4.6.4.8

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 1.017

data_194_6_109683885_bgbmin.cif
# energy = 0.217435
#FD = 22.27 T-atoms/1000 Angstroms^3

_cell_length_a           22.8791
_cell_length_b           22.8791
_cell_length_c           14.2648
_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 0.13563 0.13443 0.11331
O O_11_1 0.14008 0.14008 0.00000
O O_11_2 0.07636 0.15272 0.14723
O O_11_3 0.11254 0.05627 0.14073
O O_12_1 0.21614 0.18564 0.15643
Si Si2 0.25970 0.26967 0.15645
O O_22_1 0.23591 0.29396 0.25000
O O_23_1 0.34706 0.31605 0.15222
O O_24_1 0.23244 0.28147 0.06078
Si Si3 0.40652 0.29623 0.14243
O O_33_1 0.42081 0.27690 0.25000
O O_34_1 0.35934 0.23508 0.07596
O O_35_1 0.47587 0.34143 0.07548
Si Si4 0.23440 0.34649 0.03579
O O_44_1 0.16978 0.33956 0.08512
O O_46_1 0.29726 0.40313 0.08537
Si Si5 0.33709 0.53129 0.00000
O O_55_1 0.39292 0.60708 -0.03448
O O_55_2 0.26209 0.52418 -0.00677
O O_56_1 0.35534 0.52609 0.10598
Si Si6 0.30075 0.45946 0.15104
O O_66_1 0.32742 0.45079 0.25000
O O_66_2 0.22955 0.45911 0.15867

_iza_sc_Energy_eV_TO2 = 0.217435

_iza_sc_FrameworkDensity = 22.268369

_iza_sc_avgTD10 = 908.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 79 112 156 203 248 294 344 397 455 524 
1 4 11 23 37 57 85 114 147 192 244 294 345 401 463 533 
1 4 10 22 39 58 83 116 153 193 238 289 344 405 475 545 
1 4 10 19 33 57 86 115 147 186 237 291 340 393 457 533 
1 4 10 21 37 59 87 118 152 190 234 285 342 405 473 546 
1 4 8 15 29 51 82 119 156 191 229 278 334 392 460 538

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.6.6_{2}
4.6_{2}.6.6.6.8_{3}
4.4.6_{2}.8_{3}.8.8_{2}
4.6.4.6_{2}.6.6_{2}
4.6.4.8.6_{2}.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 60 22.879081151 14.264819693 0.135627268 0.134425131 0.113313680 0.259697041 0.269673951 0.156454925 0.406515486 0.296228652 0.142433432 0.234398842 0.346493138 0.035785188 0.337086146 0.531287158 0.000000022 0.300754222 0.459456902 0.151041715 0.140079075 0.152715305 0.147230770 0.056267916 0.140733565 0.216140472 0.185643424 0.156430373 0.235913563 0.293960571 0.347064567 0.316052906 0.152218251 0.232441998 0.281472782 0.060784727 0.420808268 0.276895442 0.359335787 0.235075305 0.075961683 0.475865707 0.341429131 0.075481353 0.339559402 0.085119915 0.297255181 0.403132282 0.085365422 0.607079459 -0.034484099 0.524175013 -0.006773678 0.355344242 0.526093034 0.105976909 0.327418774 0.450785983 0.459105220 0.158672469 0.217435185
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# 194
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# 17
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# 0 0 1
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# 1 0 2
# 1 0 3
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# 2 7 4
# 3 35 3
# 3 0 5
# 4 34 4
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