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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_235926_bgbmin.cif
# energy = 0.008230
#FD = 17.13 T-atoms/1000 Angstroms^3

_cell_length_a           14.7733
_cell_length_b           9.3297
_cell_length_c           10.1679
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24990 0.13440 0.10020
O O_11_1 0.25000 0.07541 0.25000
O O_11_2 0.24993 1.00000 0.00000
O O_12_1 0.16034 0.23012 0.07540
O O_13_1 0.33941 0.23025 0.07529
Si Si2 0.10663 0.37874 0.09972
O O_22_1 0.14488 0.50000 0.00000
O O_22_2 0.00000 0.35340 0.07196
O O_23_1 0.37875 0.43139 0.24996
Si Si3 0.39340 0.37857 0.09970
O O_33_1 0.35548 0.50000 0.00000
O O_33_2 0.50000 0.35279 0.07206

_iza_sc_Energy_eV_TO2 = 0.008230

_iza_sc_FrameworkDensity = 17.125067

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 29 14.773333336 9.329695679 10.167940126 0.249904283 0.134398232 0.100203625 0.106629230 0.378735432 0.099719035 0.393401213 0.378572364 0.099703103 0.075414145 0.249927460 0.160340503 0.230119344 0.075396171 0.339406251 0.230253963 0.075294760 0.144876551 0.353400083 0.071962660 0.378747022 0.431388098 0.249961871 0.355477734 0.352792576 0.072055423 0.008229537
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 9
# 0 3 0
# 0 6 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 21 1
# 1 3 2
# 2 7 2
# 2 24 2

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53_3_235926 Dupes Run TOTOPOL

CIF file