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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38042_bgbmin.cif
# energy = 0.847360
#FD = 25.25 T-atoms/1000 Angstroms^3

_cell_length_a           24.5060
_cell_length_b           8.9804
_cell_length_c           5.6688
_cell_angle_alpha        90.0000
_cell_angle_beta         157.6109
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20085 0.16892 0.05339
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.26528 0.00000 0.31093
O O_12_1 0.02564 0.15611 0.35312
Si Si2 0.06268 0.00000 0.99999
O O_22_1 0.00000 0.00000 0.50000
O O_22_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.847360

_iza_sc_FrameworkDensity = 25.252907

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 24.506028693 8.980440787 5.668839650 2.750828740 0.200853314 0.168920938 0.053391885 0.062682637 0.999989672 0.265284998 0.310928433 0.025644588 0.156105928 0.353122117 0.847360064
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 3 1
# 1 4 1
# 1 5 1

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12_2_38042 Dupes Run TOTOPOL

CIF file