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194_6_100613091 Dupes Run TOTOPOL

Structure Data

Name

194_6_100613091

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.741

UC volume (Å³)

7294.399

avg. TD₁₀

632

Lattice Parameters

21.819

17.692

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 60 82 107 134 163 194 232 277 323 376
VS T1	4.6.4.8.4.10_{3}
CS T2	1 4 8 14 24 37 55 80 108 137 167 194 221 267 339 410
VS T2	4.4.4.4.6_{2}.8
CS T3	1 4 8 12 18 29 45 67 98 136 173 206 241 279 316 356
VS T3	4.4.4.6.4.10_{4}
CS T4	1 4 9 18 32 47 62 83 109 134 165 204 237 268 322 393
VS T4	4.4.4.10.6_{2}.10
CS T5	1 4 9 15 25 43 62 79 105 139 167 195 236 283 325 363
VS T5	4.4.4.10_{3}.8_{2}.10_{2}
CS T6	1 4 8 14 23 33 49 76 104 128 162 209 252 283 314 356
VS T6	4.4.4.10.4.10_{4}

Topological Spheres data

D_i	D_f	D_sf
6.45	2.79	1.75

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100613091_bgbmin.cif
# energy = 0.229360
#FD = 19.74 T-atoms/1000 Angstroms^3

_cell_length_a           21.8190
_cell_length_b           21.8190
_cell_length_c           17.6925
_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 0.46129 0.40439 0.03070
O O_11_1 0.38783 0.38783 0.00000
O O_11_2 0.53179 0.46821 -0.00848
O O_12_1 0.44688 0.42409 0.11417
O O_13_1 0.46004 0.33251 0.00822
Si Si2 0.38866 0.36664 0.16765
O O_22_1 0.39605 0.40157 0.25000
O O_24_1 0.42402 0.31527 0.16914
O O_25_1 0.30264 0.33421 0.13525
Si Si3 0.33158 0.53258 0.00000
O O_33_1 0.40159 0.59841 0.03850
O O_33_2 0.25986 0.51973 0.03988
O O_34_1 0.54394 0.33157 0.09247
Si Si4 0.51506 0.35182 0.17001
O O_44_1 0.53413 0.32668 0.25000
O O_44_2 0.56142 0.43858 0.17425
Si Si5 0.21387 0.29039 0.15914
O O_55_1 0.21012 0.28289 0.25000
O O_55_2 0.16213 0.32427 0.13479
O O_56_1 0.17896 0.21110 0.12345
Si Si6 0.13467 0.13256 0.16040
O O_66_1 0.15061 0.13838 0.25000
O O_66_2 0.05079 0.10158 0.14700
O O_66_3 0.15757 0.07879 0.12325

_iza_sc_Energy_eV_TO2 = 0.229360

_iza_sc_FrameworkDensity = 19.741184

_iza_sc_avgTD10 = 630.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 47 62 83 109 134 165 204 237 268 322 393 
1 4 9 15 25 43 62 79 105 139 167 195 236 283 325 363 
1 4 9 16 26 41 60 82 107 134 163 194 232 277 323 376 
1 4 8 14 24 37 55 80 108 137 167 194 221 267 339 410 
1 4 8 14 23 33 49 76 104 128 162 209 252 283 314 356 
1 4 8 12 18 29 45 67 98 136 173 206 241 279 316 356

loop_
_iza_sc_VertexSymbols
4.4.4.10.6_{2}.10
4.4.4.10_{3}.8_{2}.10_{2}
4.6.4.8.4.10_{3}
4.4.4.4.6_{2}.8
4.4.4.10.4.10_{4}
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 61 21.818972295 17.692535654 0.461286651 0.404385088 0.030695574 0.388655436 0.366641030 0.167649179 0.331584374 0.532581847 0.000000001 0.515055073 0.351815033 0.170008658 0.213867775 0.290386512 0.159137861 0.134671170 0.132563000 0.160402992 0.387834246 0.468207656 -0.008475779 0.446877644 0.424090134 0.114168356 0.460040788 0.332513061 0.008223126 0.396052582 0.401565236 0.424017629 0.315273975 0.169137411 0.302639824 0.334211992 0.135252877 0.598409974 0.038502219 0.519727056 0.039883324 0.543944853 0.331570308 0.092466785 0.534128791 0.326678436 0.438582798 0.174253109 0.210115716 0.282889009 0.324269358 0.134793373 0.178963099 0.211100535 0.123448172 0.150611124 0.138384671 0.101584085 0.147002968 0.078787338 0.123249116 0.229360289
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 3
# 3 26 3
# 3 34 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5