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CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_40_bgbmin.cif
# energy = 2.185281
#FD = 21.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.3306
_cell_length_b           10.3306
_cell_length_c           10.3306
_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 0.14145 0.26679 0.06199
O O_11_1 0.25000 0.00000 0.00000
O O_11_2 0.25000 0.36328 0.00000
O O_11_3 0.36358 0.14987 0.04769

_iza_sc_Energy_eV_TO2 = 2.185281

_iza_sc_FrameworkDensity = 21.768542

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 76 116 158 220 280 342 436 516 598 724 824

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

#MMJT_TO_anneal_parms 9 10.330641740 0.141449127 0.266794534 0.061985583 0.000000001 0.363282667 0.363577104 0.149870109 0.047688026 2.185280500
# Graph Descriptor
# 199
# 1
# 0 
# 3
# 0 5 0
# 0 9 0
# 0 25 0

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199_1_40 Dupes Run TOTOPOL

CIF file