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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_41_bgbmin.cif
# energy = 1.937171
#FD = 21.72 T-atoms/1000 Angstroms^3

_cell_length_a           10.6920
_cell_length_b           10.6920
_cell_length_c           5.5814
_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 0.57139 0.17445 0.73309
O O_11_1 0.51472 0.24793 0.42313
O O_11_2 0.50000 0.00000 0.71706
O O_11_3 0.57110 0.14220 1.00000

_iza_sc_Energy_eV_TO2 = 1.937171

_iza_sc_FrameworkDensity = 21.716441

_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 10.692039998 5.581369925 0.571386494 0.174449122 0.733086965 0.514719923 0.247926365 0.423131387 0.717059540 0.142204232 1.937171174
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 14 0
# 0 37 0

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180a_1_41 Dupes Run TOTOPOL

CIF file