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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_13_bgbmin.cif
# energy = 0.105425
#FD = 26.52 T-atoms/1000 Angstroms^3

_cell_length_a           7.5016
_cell_length_b           5.4113
_cell_length_c           5.3290
_cell_angle_alpha        150.0756
_cell_angle_beta         51.7562
_cell_angle_gamma        135.6618
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24836 0.32851 0.39807
O O_11_1 0.24700 0.90193 0.80396
O O_11_2 0.00000 1.00000 0.50000
O O_11_3 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105425

_iza_sc_FrameworkDensity = 26.518156

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 12 7.501581456 5.411327868 5.328992516 2.619313225 0.903316091 2.367745246 0.248361717 0.328509215 0.398066703 0.246996826 0.901931330 0.803962968 0.105425093
# Graph Descriptor
# 2
# 1
# 0 
# 3
# 0 4 0
# 0 10 0
# 0 22 0

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2_1_13 Dupes Run TOTOPOL

CIF file