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194_6_102034167 Dupes Run TOTOPOL

Structure Data

Name

194_6_102034167

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

14.436

UC volume (Å³)

9975.342

avg. TD₁₀

639

Lattice Parameters

27.936

14.759

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 26 45 64 83 105 137 171 202 240 298 357 403
VS T1	4.8.4.10_{2}.4_{2}.5
CS T2	1 4 8 12 21 36 55 79 103 123 154 206 257 300 345 395
VS T2	4.4_{2}.4.5.6_{2}.10_{2}
CS T3	1 4 7 11 18 32 53 75 98 121 152 197 244 289 336 387
VS T3	4.4.4.4_{2}.4.6_{2}
CS T4	1 4 9 16 25 39 57 74 95 124 160 208 263 310 352 406
VS T4	4.5.4.8.4.10_{4}
CS T5	1 4 10 20 33 47 60 77 105 143 186 223 261 318 388 450
VS T5	4.4.5.6.8.8_{2}
CS T6	1 4 10 21 35 49 66 90 119 145 170 210 264 312 356 415
VS T6	4.5.4.10_{4}.8.24

Topological Spheres data

D_i	D_f	D_sf
17.79	16.77	2.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102034167_bgbmin.cif
# energy = 0.256969
#FD = 14.44 T-atoms/1000 Angstroms^3

_cell_length_a           27.9360
_cell_length_b           27.9360
_cell_length_c           14.7594
_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 0.43993 0.46556 0.09771
O O_11_1 0.45576 0.45576 0.00000
O O_11_2 0.46884 0.53116 0.12208
O O_12_1 0.46400 0.43722 0.16417
O O_13_1 0.43385 0.37402 -0.08666
Si Si2 0.49430 0.40978 0.11068
O O_22_1 0.54512 0.45488 0.04684
O O_23_1 0.44492 0.35615 0.07188
O O_24_1 0.52181 0.38545 0.16677
Si Si3 0.40015 0.33489 0.00000
O O_33_1 0.34745 0.34745 0.00000
O O_35_1 0.39425 0.28151 -0.06063
Si Si4 0.54835 0.34762 0.15833
O O_44_1 0.52948 0.31015 0.25000
O O_44_2 0.61473 0.38527 0.15700
O O_46_1 0.31486 0.52889 -0.06235
Si Si5 0.27584 0.43566 0.13953
O O_55_1 0.28513 0.42470 0.25000
O O_55_2 0.21346 0.42691 0.13121
O O_56_1 0.32018 0.50156 0.11088
Si Si6 0.33008 0.55308 0.04116
O O_66_1 0.39423 0.60577 0.04663
O O_66_2 0.28694 0.57387 0.06916

_iza_sc_Energy_eV_TO2 = 0.256969

_iza_sc_FrameworkDensity = 14.435555

_iza_sc_avgTD10 = 638.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 18 32 53 75 98 121 152 197 244 289 336 387 
1 4 8 12 21 36 55 79 103 123 154 206 257 300 345 395 
1 4 9 15 26 45 64 83 105 137 171 202 240 298 357 403 
1 4 9 16 25 39 57 74 95 124 160 208 263 310 352 406 
1 4 10 21 35 49 66 90 119 145 170 210 264 312 356 415 
1 4 10 20 33 47 60 77 105 143 186 223 261 318 388 450

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.4_{2}.4.5.6_{2}.10_{2}
4.8.4.10_{2}.4_{2}.5
4.5.4.8.4.10_{4}
4.5.4.10_{4}.8.24
4.4.5.6.8.8_{2}

#MMJT_TO_anneal_parms 59 27.936005583 14.759435981 0.439930254 0.465560618 0.097707005 0.494298509 0.409782274 0.110676435 0.400151088 0.334891852 0.000000107 0.548347785 0.347622449 0.158325327 0.275837454 0.435659627 0.139530142 0.330083043 0.553080182 0.041164456 0.455756362 0.531159097 0.122079644 0.464002965 0.437219697 0.164172787 0.433850547 0.374015233 -0.086664782 0.454883078 0.046844722 0.444923670 0.356145607 0.071877431 0.521805996 0.385453159 0.166771314 0.347452231 0.394254441 0.281507383 -0.060634546 0.529477006 0.310152077 0.385267981 0.156999672 0.314857840 0.528890836 -0.062349763 0.285129006 0.424703307 0.426914820 0.131209223 0.320183728 0.501557607 0.110879837 0.605766300 0.046633257 0.573871945 0.069157619 0.256969335
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 26 3
# 3 34 3
# 3 7 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 34 5
# 5 35 5