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CIF file

# This CIF file was created by TO_anneal version 1.007

data_44_1_1_bgbmin.cif
# energy = 0.000167
#FD = 22.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.6745
_cell_length_b           8.6625
_cell_length_c           4.7673
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m 2'
_symmetry_Int_Tables_number 44

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17360 0.17379 0.00000
O O_11_1 0.29670 0.20275 0.25030
O O_11_2 0.30583 0.50000 0.37925
O O_11_3 0.00000 0.19494 0.12016

_iza_sc_Energy_eV_TO2 = 0.000167

_iza_sc_FrameworkDensity = 22.332080

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 12 8.674453618 8.662484611 4.767340920 0.173597496 0.173790958 0.296698343 0.202749613 0.250302671 0.305826259 0.379253364 0.194943496 0.120162042 0.000167413
# Graph Descriptor
# 44
# 1
# 0 
# 3
# 0 13 0
# 0 15 0
# 0 21 0

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44_1_1 Dupes Run TOTOPOL

CIF file