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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_432_bgbmin.cif
# energy = 0.514838
#FD = 17.55 T-atoms/1000 Angstroms^3

_cell_length_a           17.7535
_cell_length_b           9.9227
_cell_length_c           5.1739
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.16272 0.00000
O O_11_1 0.00000 0.50000 0.49998
O O_11_2 0.02579 0.24875 0.25274
O O_12_1 0.08994 0.63955 0.45750
Si Si2 0.17645 0.67626 0.49998
O O_22_1 0.17768 0.80630 0.31518
O O_22_2 0.25000 0.58020 0.41669

_iza_sc_Energy_eV_TO2 = 0.514838

_iza_sc_FrameworkDensity = 17.554518

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 20 17.753514884 9.922707855 5.173881922 0.000001022 0.162717221 0.176452351 0.676259815 0.499976632 0.499978601 0.025787207 0.248749392 0.252740858 0.089935509 0.639549058 0.457499298 0.177678425 0.806301494 0.315182481 0.580201510 0.416693517 0.514838101
# Graph Descriptor
# 46
# 2
# 0 0 
# 5
# 0 3 0
# 0 10 0
# 0 20 1
# 1 12 1
# 1 14 1

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46_2_432 Dupes Run TOTOPOL

CIF file