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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_40_bgbmin.cif
# energy = 1.676973
#FD = 23.23 T-atoms/1000 Angstroms^3

_cell_length_a           10.9095
_cell_length_b           10.9095
_cell_length_c           5.0119
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.56866 0.17191 0.81501
O O_11_1 0.53236 0.25062 0.00625
O O_11_2 0.50000 0.00000 0.75526
O O_11_3 0.58564 0.17128 0.50000

_iza_sc_Energy_eV_TO2 = 1.676973

_iza_sc_FrameworkDensity = 23.229808

_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 10.909457874 5.011856793 0.568662115 0.171908389 0.815005612 0.532364688 0.250623936 0.006248235 0.755261388 0.171280606 1.676972845
# Graph Descriptor
# 181
# 1
# 0 
# 3
# 0 5 0
# 0 14 0
# 0 36 0

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181a_1_40 Dupes Run TOTOPOL

CIF file