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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_46_bgbmin.cif
# energy = 3.300856
#FD = 29.58 T-atoms/1000 Angstroms^3

_cell_length_a           8.3531
_cell_length_b           8.3531
_cell_length_c           6.7144
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46113 0.23057 0.42028
O O_11_1 0.58148 0.16382 0.74142
O O_11_2 0.27605 0.00000 1.00000
O O_11_3 0.58643 0.17286 1.00000

_iza_sc_Energy_eV_TO2 = 3.300856

_iza_sc_FrameworkDensity = 29.576418

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 8.353110594 6.714421187 0.461132221 0.230566029 0.420279590 0.581481663 0.163824588 0.741419413 0.276054336 0.172860736 3.300855515
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 21 0
# 0 30 0

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180a_1_46 Dupes Run TOTOPOL

CIF file