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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_785_bgbmin.cif
# energy = 3.751422
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.7187
_cell_length_b           8.7187
_cell_length_c           5.4685
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41533 0.15279 0.28670
O O_11_1 0.31987 0.00000 1.00000
O O_11_2 0.29296 0.00000 0.50000
O O_11_3 0.60952 0.21905 0.75000
O O_11_4 0.55375 0.10751 0.25000

_iza_sc_Energy_eV_TO2 = 3.751422

_iza_sc_FrameworkDensity = 33.333188

_iza_sc_avgTD10 = 958.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 9 8.718714989 5.468507275 0.415328421 0.152790472 0.286698716 0.319867476 0.292955551 0.219047061 0.107507554 3.751421769
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 21 0
# 0 22 0
# 0 28 0
# 0 32 0

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178a_1_785 Dupes Run TOTOPOL

CIF file