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CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_4_42015_bgbmin.cif
# energy = 0.035885
#FD = 19.40 T-atoms/1000 Angstroms^3

_cell_length_a           13.9014
_cell_length_b           13.9014
_cell_length_c           34.1458
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24561 0.39619 0.25000
O O_11_1 0.13382 0.36618 0.25000
O O_11_2 0.26061 0.50000 0.22903
O O_11_3 0.31360 0.31360 0.23026
O O_12_1 0.26935 0.40434 0.29599
Si Si2 0.10649 0.25195 0.15773
O O_22_1 0.00000 0.26432 0.13891
O O_22_2 0.16106 0.16106 0.13779
O O_23_1 0.16986 0.34912 0.15012
Si Si3 0.22547 0.38395 0.11041
O O_33_1 0.24246 0.50000 0.11165
O O_33_2 0.32845 0.32845 0.10724
O O_34_1 0.15906 0.35598 0.07283
Si Si4 0.11354 0.27138 0.04546
O O_44_1 0.12472 0.30246 0.00000
O O_44_2 0.00000 0.25709 0.05558
O O_44_3 0.17126 0.17126 0.05286

_iza_sc_Energy_eV_TO2 = 0.035885

_iza_sc_FrameworkDensity = 19.397825

_iza_sc_avgTD10 = 768.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 70 97 127 159 196 236 279 329 384 441 
1 4 9 18 32 50 73 99 126 156 191 234 284 337 390 441 
1 4 10 21 36 52 70 94 124 160 202 243 283 328 379 438 
1 4 9 18 32 50 74 103 132 161 193 231 278 332 387 440

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.6.8.8
4.8_{3}.4.8_{3}.6.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 42 13.901431026 34.145849006 0.245614431 0.396187246 0.249999933 0.106490815 0.251947521 0.157730681 0.225466598 0.383949824 0.110405646 0.113540351 0.271379122 0.045462696 0.366178800 0.260612319 0.229032982 0.313595541 0.230264260 0.269352668 0.404341807 0.295994749 0.264317616 0.138907719 0.161061642 0.137791869 0.169861484 0.349116136 0.150121318 0.242462646 0.111646394 0.328445581 0.107241606 0.159064174 0.355980845 0.072830678 0.124717124 0.302459186 0.257089869 0.055581245 0.171260520 0.052855064 0.035884762
# Graph Descriptor
# 139
# 4
# 0 0 0 0 
# 13
# 0 22 0
# 0 39 0
# 0 44 0
# 0 22 1
# 1 40 1
# 1 44 1
# 1 0 2
# 2 39 2
# 2 44 2
# 2 0 3
# 3 27 3
# 3 40 3
# 3 44 3

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139_4_42015 Dupes Run TOTOPOL

CIF file