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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_807583_bgbmin.cif
# energy = 0.400970
#FD = 17.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.3474
_cell_length_b           13.8689
_cell_length_c           9.1522
_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 0.50000 0.00000 0.17138
O O_11_1 0.25000 0.04028 0.25000
O O_11_2 0.50000 1.00000 0.00000
O O_12_1 0.50000 0.88387 0.15654
Si Si2 0.50000 0.76873 0.17298
O O_22_1 0.25000 0.74427 0.25000
O O_23_1 0.50000 0.68610 0.05177
Si Si3 0.50000 0.57374 0.14183
O O_33_1 0.25000 0.55509 0.25000
O O_33_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.400970

_iza_sc_FrameworkDensity = 17.679523

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430 
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0
4.6.4.6.6.10_{2}

#MMJT_TO_anneal_parms 16 5.347394403 13.868921863 9.152205945 0.000000001 0.171380911 0.768726967 0.172979750 0.573737633 0.141825821 0.040277794 0.883873653 0.156536462 0.744270133 0.686096662 0.051769914 0.555087648 0.400969918
# Graph Descriptor
# 53
# 3
# 12 12 12 
# 7
# 0 3 0
# 0 6 0
# 0 2 1
# 1 3 1
# 1 0 2
# 2 3 2
# 2 7 2

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53_3_807583 Dupes Run TOTOPOL

CIF file