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194_6_103882195 Dupes Run TOTOPOL

Structure Data

Name

194_6_103882195

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

17.153

UC volume (Å³)

8395.143

avg. TD₁₀

622

Lattice Parameters

24.328

16.379

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 40 58 81 108 134 156 184 237 312 378 416
VS T1	4.4.4.5_{2}.12_{3}.24_{5}
CS T2	1 4 11 20 30 44 63 87 110 135 176 230 273 308 361 433
VS T2	4.12.5.6.5.6
CS T3	1 4 10 18 26 34 45 63 90 124 158 189 226 284 358 425
VS T3	4.4.5.6.6.8
CS T4	1 4 10 19 30 43 57 76 105 138 166 203 257 312 359 405
VS T4	4.5.4.6.5.12_{2}
CS T5	1 4 9 16 24 33 46 66 91 116 143 181 233 288 337 393
VS T5	4.4.4.5.6.8
CS T6	1 4 10 18 28 43 62 81 101 129 166 209 256 303 353 414
VS T6	4.5.4.6.5.8_{2}

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_103882195_bgbmin.cif
# energy = 0.624343
#FD = 17.15 T-atoms/1000 Angstroms^3

_cell_length_a           24.3277
_cell_length_b           24.3277
_cell_length_c           16.3793
_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 0.39918 0.46700 0.00000
O O_11_1 0.44557 0.44557 0.00000
O O_11_2 0.45018 0.54982 0.00224
O O_12_1 0.32017 0.41215 0.00768
O O_13_1 0.38592 0.43539 -0.09553
Si Si2 0.26293 0.42292 0.01567
O O_22_1 0.18897 0.37794 -0.01865
O O_24_1 0.26122 0.42150 0.11447
O O_25_1 0.29680 0.48752 -0.03707
Si Si3 0.37246 0.38009 0.15263
O O_33_1 0.38230 0.36883 0.25000
O O_34_1 0.29098 0.32684 0.12619
O O_36_1 0.37639 0.44749 0.14746
Si Si4 0.23399 0.35031 0.15325
O O_44_1 0.23797 0.35750 0.25000
O O_44_2 0.15533 0.31067 0.12898
Si Si5 0.55584 0.33619 0.00001
O O_55_1 0.60380 0.39620 0.05474
O O_55_2 0.58870 0.29435 -0.00840
O O_56_1 0.34970 0.54072 0.09215
Si Si6 0.37073 0.50951 0.16465
O O_66_1 0.33440 0.50455 0.25000
O O_66_2 0.44286 0.55714 0.17394

_iza_sc_Energy_eV_TO2 = 0.624343

_iza_sc_FrameworkDensity = 17.152847

_iza_sc_avgTD10 = 621.333

loop_
_iza_sc_CoordinationSequence
1 4 11 20 30 44 63 87 110 135 176 230 273 308 361 433 
1 4 10 19 30 43 57 76 105 138 166 203 257 312 359 405 
1 4 10 18 28 43 62 81 101 129 166 209 256 303 353 414 
1 4 9 16 26 40 58 81 108 134 156 184 237 312 378 416 
1 4 10 18 26 34 45 63 90 124 158 189 226 284 358 425 
1 4 9 16 24 33 46 66 91 116 143 181 233 288 337 393

loop_
_iza_sc_VertexSymbols
4.12.5.6.5.6
4.5.4.6.5.12_{2}
4.5.4.6.5.8_{2}
4.4.4.5_{2}.12_{3}.24_{5}
4.4.5.6.6.8
4.4.4.5.6.8

#MMJT_TO_anneal_parms 60 24.327666000 16.379277912 0.399178730 0.466997456 0.000000184 0.262932513 0.422916340 0.015665387 0.372460363 0.380090531 0.152634866 0.233985898 0.350311927 0.153253994 0.555835199 0.336187831 0.000011628 0.370734329 0.509505479 0.164652100 0.445568371 0.549821505 0.002235643 0.320174465 0.412151906 0.007677651 0.385920172 0.435393484 -0.095534039 0.377939728 -0.018646132 0.261215805 0.421497957 0.114466985 0.296796450 0.487516603 -0.037068739 0.382298401 0.368827653 0.290983985 0.326844313 0.126187366 0.376390167 0.447490619 0.147461796 0.237970919 0.357497829 0.310667066 0.128977876 0.396201616 0.054739804 0.294352007 -0.008404217 0.349703263 0.540716393 0.092154133 0.334399030 0.504548116 0.557139874 0.173935737 0.624343110
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# 194
# 6
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# 17
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# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 35 3
# 4 34 4
# 4 37 4
# 4 7 5
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# 5 34 5