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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_52757_bgbmin.cif
# energy = 0.006304
#FD = 17.30 T-atoms/1000 Angstroms^3

_cell_length_a           21.3135
_cell_length_b           21.3135
_cell_length_c           14.1019
_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 0.22216 0.30415 0.01081
O O_11_1 0.23775 0.23775 0.00000
O O_11_2 0.13579 0.27159 0.02078
O O_12_1 0.26214 0.35120 0.10453
O O_13_1 0.25130 0.35463 -0.08264
Si Si2 0.34128 0.41508 0.13714
O O_22_1 0.34083 0.42884 0.25000
O O_23_1 0.40081 0.39090 0.11337
O O_24_1 0.48901 0.36107 -0.08074
Si Si3 0.41374 0.32354 0.13736
O O_33_1 0.40555 0.30802 0.25000
O O_34_1 0.49408 0.34265 0.10364
Si Si4 0.52475 0.33551 0.00131
O O_44_1 0.61217 0.38783 -0.00089
O O_44_2 0.50425 0.25213 -0.01677

_iza_sc_Energy_eV_TO2 = 0.006304

_iza_sc_FrameworkDensity = 17.304318

_iza_sc_avgTD10 = 756.750

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 72 100 127 155 190 233 280 327 376 432 
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423 
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423 
1 4 11 23 36 49 67 95 131 165 192 222 270 335 397 441

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}
4.4.4.8_{3}.6_{2}.8_{2}
4.6.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 40 21.313464739 14.101911926 0.222163178 0.304153212 0.010809119 0.341277660 0.415075069 0.137139832 0.413736496 0.323538580 0.137358187 0.524753592 0.335510122 0.001309470 0.237746507 0.271586525 0.020775084 0.262136597 0.351195195 0.104531261 0.251298589 0.354625932 -0.082640367 0.340834140 0.428841703 0.400808209 0.390903474 0.113368112 0.489006508 0.361070134 -0.080738662 0.405545566 0.308022344 0.494079553 0.342648671 0.103640637 0.387826885 -0.000894671 0.252127333 -0.016768756 0.006304482
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 11
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 3
# 3 34 3
# 3 37 3

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194_4_52757 Dupes Run TOTOPOL

CIF file