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CIF file

# This CIF file was created by TO_anneal version 1.007

data_222_1_1184_bgbmin.cif
# energy = 4.852598
#FD = 32.83 T-atoms/1000 Angstroms^3

_cell_length_a           11.3498
_cell_length_b           11.3498
_cell_length_c           11.3498
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n -3 n:1'
_symmetry_Int_Tables_number 222

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35762 0.35762 0.06437
O O_11_1 0.39432 0.11602 0.00803
O O_11_2 0.35386 0.24487 0.06934

_iza_sc_Energy_eV_TO2 = 4.852598

_iza_sc_FrameworkDensity = 32.830490

_iza_sc_avgTD10 = 644.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 27 42 60 78 106 136 162 198 236 270 314 364

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 11.349793456 0.357616901 0.357616894 0.064367039 0.394323662 0.116018478 0.008032863 0.353859812 0.244868346 0.069342594 4.852597510
# Graph Descriptor
# 222
# 1
# 0 
# 2
# 0 30 0
# 0 84 0

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222_1_1184 Dupes Run TOTOPOL

CIF file