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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_289_bgbmin.cif
# energy = 2.153051
#FD = 32.42 T-atoms/1000 Angstroms^3

_cell_length_a           6.0381
_cell_length_b           6.0381
_cell_length_c           11.7243
_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 0.73733 0.13312 0.10817
O O_11_1 0.50000 0.00000 0.16450
O O_11_2 0.60488 0.20977 0.00000
O O_11_3 0.86614 0.43307 0.16667
O O_11_4 0.22531 0.11265 0.16667

_iza_sc_Energy_eV_TO2 = 2.153051

_iza_sc_FrameworkDensity = 32.416291

_iza_sc_avgTD10 = 1258.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 67 107 155 215 284 362 449 545 649 761 882

loop_
_iza_sc_VertexSymbols
4.10.4.10_{2}.4.10_{2}

#MMJT_TO_anneal_parms 9 6.038105582 11.724271926 0.737325435 0.133120120 0.108170084 0.164504552 0.209765592 0.433070608 0.112653742 2.153051223
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 8 0
# 0 27 0
# 0 32 0
# 0 34 0

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180_1_289 Dupes Run TOTOPOL

CIF file