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194_6_102840818 Dupes Run TOTOPOL

Structure Data

Name

194_6_102840818

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

19.658

UC volume (Å³)

7325.323

avg. TD₁₀

843

Lattice Parameters

14.919

38.003

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 75 100 127 166 221 281 330 368 415 487
VS T1	4.4.4.6.6.6
CS T2	1 4 9 16 27 46 73 104 137 175 221 270 317 366 427 507
VS T2	4.4.4.6_{2}.6.12
CS T3	1 4 10 21 36 53 72 95 129 177 231 281 320 356 413 496
VS T3	4.6.4.6.6.8_{2}
CS T4	1 4 10 19 33 56 85 114 143 179 226 278 329 380 437 503
VS T4	4.6_{2}.4.8_{2}.6.6
CS T5	1 4 11 23 38 56 79 111 150 187 221 262 322 397 465 513
VS T5	4.8_{3}.6.6.6.6_{2}
CS T6	1 4 10 21 35 52 77 109 146 184 220 265 322 384 449 513
VS T6	4.6.4.6_{2}.6.10

Topological Spheres data

D_i	D_f	D_sf
8.23	5.15	1.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102840818_bgbmin.cif
# energy = 0.275411
#FD = 19.66 T-atoms/1000 Angstroms^3

_cell_length_a           14.9190
_cell_length_b           14.9190
_cell_length_c           38.0029
_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 0.44311 0.35166 0.02331
O O_11_1 0.41879 0.41879 0.00000
O O_11_2 0.56296 0.43704 0.03847
O O_12_1 0.33580 0.28399 0.04999
O O_13_1 0.43292 0.29995 -0.01414
Si Si2 0.21067 0.20617 0.06676
O O_22_1 0.11737 0.23474 0.05578
O O_22_2 0.17367 0.08683 0.05495
O O_24_1 0.21909 0.20858 0.11024
Si Si3 0.32972 0.48368 0.05278
O O_33_1 0.45135 0.54865 0.05542
O O_33_2 0.27622 0.55245 0.05749
O O_35_1 0.29437 0.40953 0.08578
Si Si4 0.30781 0.24797 0.14131
O O_44_1 0.37518 0.18759 0.13620
O O_45_1 0.37015 0.37611 0.14188
O O_46_1 0.25846 0.21973 0.17951
Si Si5 0.32837 0.45336 0.12569
O O_55_1 0.42536 0.57464 0.12585
O O_55_2 0.22186 0.44371 0.14412
Si Si6 0.19148 0.18666 0.21432
O O_66_1 0.26155 0.22547 0.25000
O O_66_2 0.11854 0.23708 0.21323
O O_66_3 0.12325 0.06162 0.21448

_iza_sc_Energy_eV_TO2 = 0.275411

_iza_sc_FrameworkDensity = 19.657772

_iza_sc_avgTD10 = 842.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 53 72 95 129 177 231 281 320 356 413 496 
1 4 11 23 38 56 79 111 150 187 221 262 322 397 465 513 
1 4 9 17 30 50 75 100 127 166 221 281 330 368 415 487 
1 4 10 21 35 52 77 109 146 184 220 265 322 384 449 513 
1 4 10 19 33 56 85 114 143 179 226 278 329 380 437 503 
1 4 9 16 27 46 73 104 137 175 221 270 317 366 427 507

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.8_{3}.6.6.6.6_{2}
4.4.4.6.6.6
4.6.4.6_{2}.6.10
4.6_{2}.4.8_{2}.6.6
4.4.4.6_{2}.6.12

#MMJT_TO_anneal_parms 61 14.919017324 38.002934102 0.443106329 0.351658389 0.023310389 0.210668808 0.206174605 0.066758652 0.329717878 0.483680571 0.052780302 0.307806737 0.247973986 0.141313063 0.328371695 0.453362484 0.125688897 0.191478676 0.186661684 0.214320077 0.418793010 0.437044312 0.038472993 0.335795224 0.283988591 0.049994609 0.432916964 0.299950564 -0.014139803 0.234737177 0.055779094 0.086833764 0.054952405 0.219085730 0.208580379 0.110243756 0.548654940 0.055417882 0.552445145 0.057492787 0.294374979 0.409529399 0.085781252 0.187590284 0.136204568 0.370154234 0.376108649 0.141875822 0.258459032 0.219727540 0.179508762 0.574642345 0.125845960 0.443713794 0.144118402 0.261554773 0.225465216 0.237075099 0.213227975 0.061623359 0.214479583 0.275410665
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 37 1
# 1 0 3
# 2 34 2
# 2 35 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5