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CIF file

# This CIF file was created by TO_anneal version 1.007

data_195_1_355_bgbmin.cif
# energy = 4.820205
#FD = 28.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.4999
_cell_length_b           7.4999
_cell_length_c           7.4999
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 3'
_symmetry_Int_Tables_number 195

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22157 0.46575 0.22098
O O_11_1 0.50000 0.25265 0.00000
O O_11_2 0.25601 0.50000 0.00000
O O_11_3 0.34789 0.28814 0.28808

_iza_sc_Energy_eV_TO2 = 4.820205

_iza_sc_FrameworkDensity = 28.445487

_iza_sc_avgTD10 = 1235.000

loop_
_iza_sc_CoordinationSequence
1 4 9 20 42 71 108 165 208 277 330 411 498 603 668 773

loop_
_iza_sc_VertexSymbols
3.4.8.8.9_{4}.9_{4}

#MMJT_TO_anneal_parms 9 7.499908343 0.221569322 0.465751264 0.220981390 0.252651503 0.256009062 0.347891990 0.288143683 0.288080461 4.820205000
# Graph Descriptor
# 195
# 1
# 0 
# 3
# 0 8 0
# 0 22 0
# 0 29 0

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195_1_355 Dupes Run TOTOPOL

CIF file