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194_6_105570507 Dupes Run TOTOPOL

Structure Data

Name

194_6_105570507

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

18.700

UC volume (Å³)

7700.448

avg. TD₁₀

808

Lattice Parameters

16.625

32.171

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 38 57 81 110 146 187 232 284 342 404 468 535
VS T1	4.6.6.8.8.8_{4}
CS T2	1 4 7 12 25 45 67 90 120 162 211 259 308 360 415 488
VS T2	4.4.4.4_{2}.4.6_{2}
CS T3	1 4 9 16 27 47 75 105 140 182 227 277 331 384 441 512
VS T3	4.8_{2}.4.8_{2}.4_{2}.6
CS T4	1 4 8 16 31 48 68 97 132 172 221 277 336 396 458 525
VS T4	4.4.4.8.4.8
CS T5	1 4 9 18 33 53 76 105 145 189 230 276 329 386 456 533
VS T5	4.6.4_{2}.8.6_{2}.8_{2}
CS T6	1 4 8 12 19 35 62 95 127 158 195 243 303 371 440 507
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_105570507_bgbmin.cif
# energy = 0.832583
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           16.6249
_cell_length_b           16.6249
_cell_length_c           32.1712
_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 0.47444 0.37091 0.00000
O O_11_1 0.42922 0.42922 0.00000
O O_11_2 0.58349 0.41651 0.00472
O O_12_1 0.42878 0.28892 -0.03130
O O_13_1 0.39045 0.45492 0.04747
Si Si2 0.24679 0.34796 0.00000
O O_22_1 0.27492 0.27492 0.00000
O O_22_2 0.14112 0.28224 0.00080
O O_23_1 0.40463 0.29335 0.04495
Si Si3 0.41576 0.38459 0.07327
O O_33_1 0.52955 0.47045 0.08936
O O_34_1 0.31630 0.31255 0.10616
Si Si4 0.20707 0.20548 0.12097
O O_44_1 0.10352 0.20703 0.11225
O O_44_2 0.20452 0.10226 0.10874
O O_45_1 0.21860 0.20948 0.17142
Si Si5 0.24139 0.29147 0.20449
O O_55_1 0.26617 0.26710 0.25000
O O_55_2 0.15148 0.30297 0.20761
O O_56_1 0.32655 0.38939 0.18846
Si Si6 0.33406 0.48788 0.20014
O O_66_1 0.33578 0.49813 0.25000
O O_66_2 0.42838 0.57162 0.18088
O O_66_3 0.24640 0.49281 0.18144

_iza_sc_Energy_eV_TO2 = 0.832583

_iza_sc_FrameworkDensity = 18.700312

_iza_sc_avgTD10 = 807.333

loop_
_iza_sc_CoordinationSequence
1 4 7 12 25 45 67 90 120 162 211 259 308 360 415 488 
1 4 9 16 27 47 75 105 140 182 227 277 331 384 441 512 
1 4 9 18 33 53 76 105 145 189 230 276 329 386 456 533 
1 4 11 23 38 57 81 110 146 187 232 284 342 404 468 535 
1 4 8 16 31 48 68 97 132 172 221 277 336 396 458 525 
1 4 8 12 19 35 62 95 127 158 195 243 303 371 440 507

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.8_{2}.4.8_{2}.4_{2}.6
4.6.4_{2}.8.6_{2}.8_{2}
4.6.6.8.8.8_{4}
4.4.4.8.4.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 60 16.624862766 32.171171253 0.474444958 0.370906565 0.000000755 0.246794360 0.347962782 0.000002883 0.415762594 0.384592697 0.073272983 0.207066745 0.205477462 0.120973568 0.241391553 0.291472280 0.204485031 0.334063701 0.487884575 0.200139786 0.429217252 0.416508538 0.004723662 0.428780303 0.288918321 -0.031300316 0.390450033 0.454917698 0.047466030 0.274919312 0.282239715 0.000802309 0.404631487 0.293346872 0.044947353 0.470448779 0.089355825 0.316304703 0.312547300 0.106158091 0.207033074 0.112250241 0.102260881 0.108740226 0.218604811 0.209478208 0.171416828 0.266168345 0.267099249 0.302967852 0.207611739 0.326549275 0.389388346 0.188459767 0.335778777 0.498129030 0.571623829 0.180881639 0.492808494 0.181435005 0.832583148
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# 194
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# 18
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# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 2
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# 2 0 3
# 3 35 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5