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194_6_110240767 Dupes Run TOTOPOL

Structure Data

Name

194_6_110240767

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

18.335

UC volume (Å³)

7853.965

avg. TD₁₀

784

Lattice Parameters

13.874

47.112

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 34 54 79 107 137 171 214 263 314 369 431 499
VS T1	4.6.6.6_{3}.6_{3}.12_{6}
CS T2	1 4 10 20 35 57 84 113 145 181 222 266 310 357 412 478
VS T2	4.6.4.6_{2}.6.8
CS T3	1 4 10 20 33 50 72 100 135 170 206 252 304 357 412 469
VS T3	4.6_{2}.4.8.6.6_{2}
CS T4	1 4 9 15 22 35 59 92 128 165 206 253 306 362 418 478
VS T4	4.4.4.6_{2}.6.12
CS T5	1 4 9 17 29 45 65 93 130 168 207 254 307 362 420 482
VS T5	4.4.4.6.6.6_{2}
CS T6	1 4 9 15 23 37 58 85 116 151 190 233 285 341 395 449
VS T6	4.6.4.6_{3}.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
7.77	4.35	2.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110240767_bgbmin.cif
# energy = 0.253380
#FD = 18.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.8743
_cell_length_b           13.8743
_cell_length_c           47.1125
_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 0.22094 0.21959 0.03425
O O_11_1 0.22130 0.22130 0.00000
O O_11_2 0.12545 0.25089 0.04510
O O_11_3 0.18707 0.09353 0.04424
O O_12_1 0.35311 0.30760 0.04507
Si Si2 0.40983 0.36519 0.07588
O O_22_1 0.55152 0.44848 0.07826
O O_23_1 0.37304 0.44576 0.08020
O O_24_1 0.33048 0.27662 0.10122
Si Si3 0.33665 0.47822 0.10751
O O_33_1 0.39298 0.60702 0.10644
O O_33_2 0.21102 0.42204 0.10198
O O_35_1 0.36021 0.44708 0.13837
Si Si4 0.23369 0.22216 0.12771
O O_44_1 0.12249 0.24498 0.12919
O O_44_2 0.17794 0.08897 0.12554
O O_45_1 0.31944 0.26328 0.15579
Si Si5 0.40395 0.39670 0.16151
O O_55_1 0.54189 0.45811 0.15705
O O_56_1 0.37979 0.41899 0.19344
Si Si6 0.33804 0.46002 0.21999
O O_66_1 0.36077 0.41631 0.25000
O O_66_2 0.40497 0.59503 0.21994
O O_66_3 0.20656 0.41313 0.21662

_iza_sc_Energy_eV_TO2 = 0.253380

_iza_sc_FrameworkDensity = 18.334773

_iza_sc_avgTD10 = 783.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 57 84 113 145 181 222 266 310 357 412 478 
1 4 10 20 33 50 72 100 135 170 206 252 304 357 412 469 
1 4 9 15 23 37 58 85 116 151 190 233 285 341 395 449 
1 4 11 21 34 54 79 107 137 171 214 263 314 369 431 499 
1 4 9 17 29 45 65 93 130 168 207 254 307 362 420 482 
1 4 9 15 22 35 59 92 128 165 206 253 306 362 418 478

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8
4.6_{2}.4.8.6.6_{2}
4.6.4.6_{3}.4.6_{3}
4.6.6.6_{3}.6_{3}.12_{6}
4.4.4.6.6.6_{2}
4.4.4.6_{2}.6.12

#MMJT_TO_anneal_parms 61 13.874274812 47.112456208 0.220942497 0.219589315 0.034247127 0.409830352 0.365191010 0.075884294 0.336650835 0.478222732 0.107514573 0.233689281 0.222159621 0.127712776 0.403952968 0.396700437 0.161507211 0.338036423 0.460018208 0.219989415 0.221301007 0.250890447 0.045097653 0.093534006 0.044243519 0.353109517 0.307603769 0.045065123 0.448475597 0.078262075 0.373043536 0.445763476 0.080202538 0.330475619 0.276617866 0.101224854 0.607024320 0.106440128 0.422038085 0.101980087 0.360211275 0.447078137 0.138373024 0.244984522 0.129191281 0.088971099 0.125541115 0.319444145 0.263282738 0.155791665 0.458111291 0.157046014 0.379786103 0.418987918 0.193435616 0.360771010 0.416311368 0.595025925 0.219936530 0.413125217 0.216618199 0.253379983
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 2 0 4
# 3 35 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5