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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_40_bgbmin.cif
# energy = 2.062170
#FD = 21.23 T-atoms/1000 Angstroms^3

_cell_length_a           10.6835
_cell_length_b           10.6835
_cell_length_c           5.7189
_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 0.58677 0.17354 0.76320
O O_11_1 0.51591 0.25795 0.39839
O O_11_2 0.50000 0.00000 0.79215
O O_11_3 0.57262 0.14524 0.50000

_iza_sc_Energy_eV_TO2 = 2.062170

_iza_sc_FrameworkDensity = 21.227990

_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 10.683482406 5.718946964 0.586770564 0.173541166 0.763197125 0.515913719 0.257953426 0.398394758 0.792146969 0.145238195 2.062169710
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 14 0
# 0 36 0

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180a_1_40 Dupes Run TOTOPOL

CIF file