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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1887_bgbmin.cif
# energy = 2.114404
#FD = 30.12 T-atoms/1000 Angstroms^3

_cell_length_a           12.3624
_cell_length_b           12.3624
_cell_length_c           3.0105
_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 0.45775 0.13155 0.27300
O O_11_1 0.36211 0.00000 1.00000
O O_11_2 0.59706 0.19411 1.00000
O O_11_3 0.36907 0.18454 0.16667
O O_11_4 0.43217 0.21609 0.66667

_iza_sc_Energy_eV_TO2 = 2.114404

_iza_sc_FrameworkDensity = 30.116726

_iza_sc_avgTD10 = 1460.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 122 186 261 327 403 499 611 729 849 965

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 9 12.362382665 3.010499078 0.457753816 0.131547620 0.272998949 0.362114130 0.194114678 0.184535100 0.216085812 2.114404470
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 23 0
# 0 35 0
# 0 38 0
# 0 39 0

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180a_1_1887 Dupes Run TOTOPOL

CIF file