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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_307859_bgbmin.cif
# energy = 0.008286
#FD = 17.02 T-atoms/1000 Angstroms^3

_cell_length_a           14.9112
_cell_length_b           9.3044
_cell_length_c           10.1658
_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 0.24995 0.36542 0.10035
O O_11_1 0.25000 0.42493 0.25000
O O_11_2 0.25018 0.50000 0.00000
O O_12_1 0.16108 0.26977 0.07558
O O_13_1 0.33859 0.26922 0.07574
Si Si2 0.10507 0.12324 0.09930
O O_22_1 0.14142 1.00000 0.00000
O O_22_2 0.00000 0.15339 0.07039
O O_23_1 0.11785 0.06971 0.24987
Si Si3 0.39503 0.12333 0.09968
O O_33_1 0.35928 1.00000 0.00000
O O_33_2 0.50000 0.15442 0.07114

_iza_sc_Energy_eV_TO2 = 0.008286

_iza_sc_FrameworkDensity = 17.016305

_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 14.911227334 9.304436421 10.165822656 0.249950605 0.365417745 0.100348607 0.105069337 0.123239819 0.099296608 0.395030817 0.123325968 0.099675434 0.424934067 0.250178734 0.161080473 0.269765991 0.075576032 0.338593563 0.269224769 0.075738430 0.141419920 0.153386647 0.070393999 0.117846402 0.069711692 0.249869128 0.359283477 0.154418925 0.071140812 0.008285948
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 9
# 0 3 0
# 0 7 0
# 0 0 1
# 0 0 2
# 1 6 1
# 1 21 1
# 1 3 2
# 2 6 2
# 2 24 2

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53_3_307859 Dupes Run TOTOPOL

CIF file