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194_6_109630418 Dupes Run TOTOPOL

Structure Data

Name

194_6_109630418

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.387

UC volume (Å³)

6432.266

avg. TD₁₀

886

Lattice Parameters

21.655

15.839

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 52 73 106 147 191 233 286 348 415 493 565
VS T1	4.6.4.7.6.7
CS T2	1 4 9 18 32 50 75 109 148 188 233 289 350 410 477 555
VS T2	4.4.4.8_{4}.8.8_{4}
CS T3	1 4 10 19 31 49 73 103 139 183 237 295 354 415 478 546
VS T3	4.6.4.6_{3}.6.6_{2}
CS T4	1 4 10 22 38 56 82 116 153 196 246 297 354 421 485 556
VS T4	4.7_{2}.4.8_{4}.6.8
CS T5	1 4 9 18 34 59 88 118 151 191 241 295 355 418 485 559
VS T5	4.4.4.8.6.7_{2}
CS T6	1 4 10 20 34 54 77 104 143 193 246 294 347 417 496 566
VS T6	4.6_{2}.4.6_{3}.6_{4}.10

Topological Spheres data

D_i	D_f	D_sf
5.70	2.30	1.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109630418_bgbmin.cif
# energy = 0.227652
#FD = 22.39 T-atoms/1000 Angstroms^3

_cell_length_a           21.6548
_cell_length_b           21.6548
_cell_length_c           15.8389
_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 0.14326 0.14339 0.10164
O O_11_1 0.14857 0.14857 0.00000
O O_11_2 0.06584 0.13167 0.13057
O O_11_3 0.15180 0.07590 0.13241
O O_12_1 0.20711 0.21856 0.14122
Si Si2 0.22551 0.30173 0.14928
O O_22_1 0.25604 0.32825 0.25000
O O_22_2 0.14939 0.29879 0.14281
O O_23_1 0.27281 0.34577 0.06123
Si Si3 0.41024 0.32510 0.00969
O O_34_1 0.39457 0.35410 0.10174
O O_34_2 0.40017 0.46549 0.03237
O O_35_1 0.29270 0.46034 -0.03140
Si Si4 0.41634 0.44104 0.11911
O O_44_1 0.49999 0.50001 0.14665
O O_46_1 0.35498 0.44673 0.17090
Si Si5 0.33339 0.54252 0.00000
O O_55_1 0.41304 0.58696 -0.03889
O O_55_2 0.28991 0.57982 -0.03247
O O_56_1 0.33618 0.54419 0.09656
Si Si6 0.30924 0.48954 0.16841
O O_66_1 0.33105 0.53849 0.25000
O O_66_2 0.22133 0.44266 0.16301

_iza_sc_Energy_eV_TO2 = 0.227652

_iza_sc_FrameworkDensity = 22.387226

_iza_sc_avgTD10 = 884.833

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 59 88 118 151 191 241 295 355 418 485 559 
1 4 10 22 38 56 82 116 153 196 246 297 354 421 485 556 
1 4 10 19 33 52 73 106 147 191 233 286 348 415 493 565 
1 4 10 20 34 54 77 104 143 193 246 294 347 417 496 566 
1 4 10 19 31 49 73 103 139 183 237 295 354 415 478 546 
1 4 9 18 32 50 75 109 148 188 233 289 350 410 477 555

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.7_{2}
4.7_{2}.4.8_{4}.6.8
4.6.4.7.6.7
4.6_{2}.4.6_{3}.6_{4}.10
4.6.4.6_{3}.6.6_{2}
4.4.4.8_{4}.8.8_{4}

#MMJT_TO_anneal_parms 60 21.654778831 15.838865226 0.143263290 0.143388678 0.101641619 0.225510818 0.301727792 0.149276520 0.410240101 0.325103838 0.009687905 0.416337379 0.441037403 0.119105319 0.333392397 0.542521540 0.000000093 0.309244480 0.489543509 0.168414004 0.148566210 0.131674636 0.130566647 0.075897828 0.132405662 0.207107927 0.218555364 0.141222043 0.256037942 0.328246813 0.298789291 0.142805270 0.272806959 0.345767883 0.061227161 0.394566467 0.354100902 0.101742331 0.400174462 0.465492978 0.032374459 0.292695964 0.460339551 -0.031400689 0.500005583 0.146650352 0.354984560 0.446725075 0.170904660 0.586964253 -0.038886653 0.579815760 -0.032468868 0.336182489 0.544192881 0.096561236 0.331046770 0.538488111 0.442664872 0.163006004 0.227652104
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 35 1
# 1 7 2
# 2 0 3
# 2 7 3
# 2 7 4
# 3 34 3
# 3 0 5
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5