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CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_82_bgbmin.cif
# energy = 1.566982
#FD = 23.26 T-atoms/1000 Angstroms^3

_cell_length_a           10.1051
_cell_length_b           10.1051
_cell_length_c           10.1051
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43141 0.34248 0.20236
O O_11_1 0.50000 0.25000 0.08287
O O_11_2 0.48385 0.50000 0.25000
O O_11_3 0.28387 0.38072 0.21011

_iza_sc_Energy_eV_TO2 = 1.566982

_iza_sc_FrameworkDensity = 23.258888

_iza_sc_avgTD10 = 697.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 89 112 150 196 229 260 324 390 425

loop_
_iza_sc_VertexSymbols
3.14_{75}.4.4.14_{30}.14_{30}

#MMJT_TO_anneal_parms 9 10.105103427 0.431409740 0.342482703 0.202363717 0.082869434 0.483851060 0.283868462 0.380715852 0.210114837 1.566981656
# Graph Descriptor
# 199
# 1
# 0 
# 3
# 0 6 0
# 0 12 0
# 0 13 0

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199_1_82 Dupes Run TOTOPOL

CIF file