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194_6_100944038 Dupes Run TOTOPOL

Structure Data

Name

194_6_100944038

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

14.464

UC volume (Å³)

9955.791

avg. TD₁₀

646

Lattice Parameters

27.898

14.770

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 58 74 95 125 162 203 243 285 343 410
VS T1	4.4.4.6_{2}.6_{2}.12
CS T2	1 4 10 18 30 45 58 78 104 134 169 198 231 280 338 389
VS T2	4.5.4.8.5.8_{2}
CS T3	1 4 10 17 25 42 61 80 102 127 161 198 246 306 353 393
VS T3	4.4.5.8_{2}.5_{2}.8_{2}
CS T4	1 4 10 19 29 44 64 84 107 134 165 207 254 289 332 392
VS T4	4.4.5.6_{2}.6.6_{2}
CS T5	1 4 10 17 28 42 56 79 108 137 165 195 242 298 353 402
VS T5	4.5.4.5_{2}.5.8
CS T6	1 4 11 20 30 43 59 85 114 138 164 201 250 291 338 396
VS T6	4.5_{2}.5.8.6.8

Topological Spheres data

D_i	D_f	D_sf
15.63	15.02	3.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100944038_bgbmin.cif
# energy = 0.036536
#FD = 14.46 T-atoms/1000 Angstroms^3

_cell_length_a           27.8985
_cell_length_b           27.8985
_cell_length_c           14.7701
_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 0.47283 0.42103 0.05773
O O_11_1 0.42518 0.42518 0.00000
O O_11_2 0.51821 0.48179 0.09347
O O_12_1 0.44745 0.37954 0.14309
O O_13_1 0.50208 0.39701 -0.00817
Si Si2 0.39184 0.32004 0.14656
O O_22_1 0.38028 0.29734 0.25000
O O_24_1 0.34253 0.33009 0.11291
O O_25_1 0.39789 0.27633 0.08129
Si Si3 0.39652 0.50129 0.11755
O O_33_1 0.46045 0.53955 0.15288
O O_34_1 0.36737 0.43581 0.14962
O O_36_1 0.36016 0.52862 0.15277
Si Si4 0.31848 0.36924 0.14816
O O_44_1 0.29525 0.35057 0.25000
O O_45_1 0.26647 0.35688 0.08304
Si Si5 0.24986 0.39270 0.01883
O O_55_1 0.18278 0.36556 0.01239
O O_56_1 0.27551 0.45222 0.06567
Si Si6 0.29379 0.49007 0.15611
O O_66_1 0.27738 0.45410 0.25000
O O_66_2 0.26346 0.52692 0.15487

_iza_sc_Energy_eV_TO2 = 0.036536

_iza_sc_FrameworkDensity = 14.463910

_iza_sc_avgTD10 = 645.500

loop_
_iza_sc_CoordinationSequence
1 4 10 17 28 42 56 79 108 137 165 195 242 298 353 402 
1 4 11 20 30 43 59 85 114 138 164 201 250 291 338 396 
1 4 10 17 25 42 61 80 102 127 161 198 246 306 353 393 
1 4 10 19 29 44 64 84 107 134 165 207 254 289 332 392 
1 4 10 18 30 45 58 78 104 134 169 198 231 280 338 389 
1 4 9 17 28 42 58 74 95 125 162 203 243 285 343 410

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.5.8
4.5_{2}.5.8.6.8
4.4.5.8_{2}.5_{2}.8_{2}
4.4.5.6_{2}.6.6_{2}
4.5.4.8.5.8_{2}
4.4.4.6_{2}.6_{2}.12

#MMJT_TO_anneal_parms 59 27.898540716 14.770091493 0.472826530 0.421025115 0.057725527 0.391839639 0.320042079 0.146563143 0.396515365 0.501290840 0.117549782 0.318480198 0.369241280 0.148155219 0.249859534 0.392695317 0.018833673 0.293788406 0.490072865 0.156113496 0.425180828 0.481790483 0.093472159 0.447453094 0.379543237 0.143093689 0.502079526 0.397010569 -0.008172025 0.380282040 0.297338118 0.342531389 0.330092786 0.112911361 0.397885626 0.276331467 0.081291299 0.539549311 0.152882329 0.367372552 0.435813246 0.149621594 0.360159050 0.528619409 0.152765624 0.295246378 0.350573810 0.266474493 0.356883749 0.083040498 0.365563257 0.012390239 0.275511951 0.452222324 0.065667471 0.277380241 0.454099049 0.526916065 0.154872269 0.036535839
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 34 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5