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194_6_103131064 Dupes Run TOTOPOL

Structure Data

Name

194_6_103131064

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

18.816

UC volume (Å³)

7652.938

avg. TD₁₀

737

Lattice Parameters

15.539

36.597

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 45 68 92 117 147 185 227 269 317 379 456
VS T1	4.4.4.6.6_{2}.8
CS T2	1 4 9 16 27 46 73 104 135 165 199 244 304 375 445 505
VS T2	4.6.4.6.4.10_{2}
CS T3	1 4 10 20 33 48 66 89 118 154 198 249 303 355 408 471
VS T3	4.6.4.8.6.10_{2}
CS T4	1 4 9 18 33 53 75 99 129 167 214 265 313 365 427 494
VS T4	4.4.4.6.8_{2}.12_{2}
CS T5	1 4 8 14 26 43 63 89 116 143 180 222 263 311 372 446
VS T5	4.4.4.6_{2}.4.8
CS T6	1 4 9 17 28 42 61 86 117 150 182 219 268 329 390 442
VS T6	4.4.4.8.10_{3}.10_{3}

Topological Spheres data

D_i	D_f	D_sf
6.73	3.09	1.54

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103131064_bgbmin.cif
# energy = 0.228904
#FD = 18.82 T-atoms/1000 Angstroms^3

_cell_length_a           15.5390
_cell_length_b           15.5390
_cell_length_c           36.5975
_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 0.44488 0.36961 0.03187
O O_11_1 0.41719 0.41719 0.00000
O O_11_2 0.54018 0.45982 0.05536
O O_12_1 0.33293 0.28129 0.05210
O O_13_1 0.32522 0.48745 -0.00304
Si Si2 0.24072 0.29641 0.07116
O O_22_1 0.12282 0.24564 0.05537
O O_23_1 0.28495 0.40451 0.06335
O O_24_1 0.23984 0.28511 0.11541
Si Si3 0.33277 0.49961 0.04128
O O_33_1 0.44364 0.55636 0.05467
O O_33_2 0.27865 0.55729 0.05441
Si Si4 0.17987 0.18011 0.13625
O O_44_1 0.06385 0.12770 0.12497
O O_44_2 0.22522 0.11261 0.12288
O O_45_1 0.18907 0.19178 0.18033
Si Si5 0.23628 0.28298 0.20863
O O_55_1 0.22109 0.23948 0.25000
O O_55_2 0.17069 0.34138 0.20437
O O_56_1 0.36041 0.34506 0.19924
Si Si6 0.46436 0.33399 0.20645
O O_66_1 0.47812 0.33426 0.25000
O O_66_2 0.56693 0.43307 0.19095
O O_66_3 0.45287 0.22644 0.19173

_iza_sc_Energy_eV_TO2 = 0.228904

_iza_sc_FrameworkDensity = 18.816381

_iza_sc_avgTD10 = 736.167

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 43 63 89 116 143 180 222 263 311 372 446 
1 4 9 17 28 42 61 86 117 150 182 219 268 329 390 442 
1 4 9 16 27 45 68 92 117 147 185 227 269 317 379 456 
1 4 10 20 33 48 66 89 118 154 198 249 303 355 408 471 
1 4 9 18 33 53 75 99 129 167 214 265 313 365 427 494 
1 4 9 16 27 46 73 104 135 165 199 244 304 375 445 505

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8
4.4.4.8.10_{3}.10_{3}
4.4.4.6.6_{2}.8
4.6.4.8.6.10_{2}
4.4.4.6.8_{2}.12_{2}
4.6.4.6.4.10_{2}

#MMJT_TO_anneal_parms 61 15.538963193 36.597523331 0.444883607 0.369607475 0.031865626 0.240721133 0.296414497 0.071160628 0.332766822 0.499610886 0.041281572 0.179874497 0.180114518 0.136248602 0.236279955 0.282976791 0.208628050 0.464356636 0.333991028 0.206454482 0.417187301 0.459816732 0.055364451 0.332927312 0.281293635 0.052099607 0.325218181 0.487448948 -0.003036606 0.245644284 0.055374925 0.284949950 0.404507138 0.063345240 0.239842299 0.285111920 0.115410301 0.556358317 0.054666768 0.557294714 0.054405183 0.127701650 0.124971045 0.112610965 0.122878723 0.189067747 0.191784262 0.180325323 0.221093873 0.239481658 0.341376201 0.204366659 0.360406870 0.345055792 0.199241122 0.478116005 0.334256185 0.433067796 0.190946196 0.226435070 0.191726734 0.228903875
# 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 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 35 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5