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194_6_102046757 Dupes Run TOTOPOL

Structure Data

Name

194_6_102046757

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

11.725

UC volume (Å³)

12281.985

avg. TD₁₀

459

Lattice Parameters

30.340

15.407

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 27 36 46 60 75 91 113 136 152 172 209 251
VS T1	4.4.4.6.8.0
CS T2	1 4 9 16 25 37 50 61 75 92 107 129 163 195 218 249
VS T2	4.4.4.6.8_{2}.10
CS T3	1 4 9 15 21 31 45 56 69 91 111 124 144 173 204 245
VS T3	4.4.4.8_{2}.8.8_{2}
CS T4	1 4 9 16 25 36 47 56 66 84 111 138 161 186 216 249
VS T4	4.4.4.6.6.10
CS T5	1 4 8 14 23 32 43 61 78 87 101 126 152 183 226 262
VS T5	4.4.4.4.6_{2}.10
CS T6	1 4 8 13 21 31 42 57 73 85 99 120 145 176 216 253
VS T6	4.4.4.6_{2}.4.10

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102046757_bgbmin.cif
# energy = 0.942651
#FD = 11.72 T-atoms/1000 Angstroms^3

_cell_length_a           30.3399
_cell_length_b           30.3399
_cell_length_c           15.4067
_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 0.43403 0.46341 0.00003
O O_11_1 0.40262 0.40262 0.00000
O O_11_2 0.48407 0.51593 -0.05188
O O_12_1 0.38816 0.46981 -0.02847
O O_13_1 0.44052 0.43018 -0.08786
Si Si2 0.39652 0.51328 0.02994
O O_22_1 0.43703 0.56297 -0.01458
O O_23_1 0.40789 0.50825 0.13217
O O_24_1 0.35200 0.51458 0.01519
Si Si3 0.38619 0.45059 0.14595
O O_33_1 0.38877 0.43980 0.25000
O O_35_1 0.32121 0.43630 0.11853
Si Si4 0.33921 0.55357 0.01655
O O_44_1 0.38843 0.61157 0.02589
O O_45_1 0.30728 0.52877 0.10374
O O_46_1 0.31269 0.53975 -0.07767
Si Si5 0.28617 0.47124 0.14768
O O_55_1 0.29719 0.48320 0.25000
O O_55_2 0.22181 0.44361 0.13470
Si Si6 0.57328 0.33106 0.16380
O O_66_1 0.53844 0.31602 0.25000
O O_66_2 0.60834 0.39166 0.16023
O O_66_3 0.60672 0.30336 0.16436

_iza_sc_Energy_eV_TO2 = 0.942651

_iza_sc_FrameworkDensity = 11.724555

_iza_sc_avgTD10 = 458.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 31 42 57 73 85 99 120 145 176 216 253 
1 4 8 14 23 32 43 61 78 87 101 126 152 183 226 262 
1 4 9 15 21 31 45 56 69 91 111 124 144 173 204 245 
1 4 9 16 25 37 50 61 75 92 107 129 163 195 218 249 
1 4 9 17 27 36 46 60 75 91 113 136 152 172 209 251 
1 4 9 16 25 36 47 56 66 84 111 138 161 186 216 249

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.10
4.4.4.4.6_{2}.10
4.4.4.8_{2}.8.8_{2}
4.4.4.6.8_{2}.10
4.4.4.6.8.0
4.4.4.6.6.10

#MMJT_TO_anneal_parms 60 30.339855536 15.406659471 0.434028630 0.463408960 0.000025965 0.396517617 0.513282025 0.029935279 0.386194296 0.450589590 0.145947429 0.339212712 0.553572442 0.016550222 0.286174217 0.471239645 0.147676835 0.573275683 0.331057418 0.163800910 0.402624011 0.515928579 -0.051878232 0.388164099 0.469805702 -0.028471726 0.440516045 0.430179977 -0.087859991 0.562967265 -0.014584690 0.407890054 0.508252590 0.132170303 0.351999703 0.514581171 0.015193284 0.388772847 0.439795912 0.321210589 0.436299002 0.118527203 0.611573899 0.025885312 0.307284442 0.528772264 0.103736213 0.312688239 0.539751954 -0.077672368 0.297194165 0.483198966 0.443610938 0.134704677 0.538444029 0.316021476 0.391663758 0.160234812 0.303358095 0.164363330 0.942651213
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# 17
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# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 0 4
# 3 34 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 35 4
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