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CIF file

# This CIF file was created by TO_anneal version 1.007

data_10_1_8_bgbmin.cif
# energy = 0.104873
#FD = 18.95 T-atoms/1000 Angstroms^3

_cell_length_a           8.4549
_cell_length_b           2.7736
_cell_length_c           7.3200
_cell_angle_alpha        90.0000
_cell_angle_beta         142.0614
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22736 0.50000 0.35758
O O_11_1 0.00000 0.50000 1.00000
O O_11_2 0.50000 0.50000 0.50000
O O_11_3 0.20639 0.00000 0.45719

_iza_sc_Energy_eV_TO2 = 0.104873

_iza_sc_FrameworkDensity = 18.950332

_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 8 8.454932220 2.773601279 7.320045768 2.479439932 0.227357253 0.357581586 0.206385451 0.457186496 0.104873321
# Graph Descriptor
# 10
# 1
# 20 
# 3
# 0 3 0
# 0 7 0
# 0 21 0

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10_1_8 Dupes Run TOTOPOL

CIF file