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CIF file

# This CIF file was created by TO_anneal version 1.006

data_46_2_1474_bgbmin.cif
# energy = 0.543828
#FD = 21.80 T-atoms/1000 Angstroms^3

_cell_length_a           12.0172
_cell_length_b           9.3020
_cell_length_c           4.9250
_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 0.16314 0.00000
O O_11_1 0.00000 0.50000 0.38437
O O_11_2 0.03908 0.20352 0.30303
O O_12_1 0.13357 0.85823 0.02363
Si Si2 0.25000 0.81330 0.16092
O O_22_1 0.25000 0.66274 0.00174

_iza_sc_Energy_eV_TO2 = 0.543828

_iza_sc_FrameworkDensity = 21.796811

_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

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

#MMJT_TO_anneal_parms 16 12.017212839 9.301992010 4.925026608 0.000001804 0.163138782 0.813296542 0.160920819 0.384372938 0.039075771 0.203519172 0.303029150 0.133565438 0.858229782 0.023625261 0.662738133 0.001742513 0.543828297
# Graph Descriptor
# 46
# 2
# 0 4 
# 4
# 0 3 0
# 0 10 0
# 0 4 1
# 1 8 1

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46_2_1474 Dupes Run TOTOPOL

CIF file