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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_18_bgbmin.cif
# energy = 0.106063
#FD = 25.69 T-atoms/1000 Angstroms^3

_cell_length_a           5.9324
_cell_length_b           5.9500
_cell_length_c           5.3547
_cell_angle_alpha        152.2366
_cell_angle_beta         90.5319
_cell_angle_gamma        102.0903
_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 0.25113 0.76060 0.58409
O O_11_1 0.25271 0.27249 0.93219
O O_11_2 0.00000 0.50000 0.50000
O O_11_3 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.106063

_iza_sc_FrameworkDensity = 25.694824

_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 5.932370766 5.949967967 5.354748646 2.657029425 1.580079964 1.781812679 0.251132217 0.760599777 0.584094624 0.252709947 0.272494749 0.932191137 0.106062854
# Graph Descriptor
# 2
# 1
# 0 
# 3
# 0 4 0
# 0 13 0
# 0 26 0

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2_1_18 Dupes Run TOTOPOL

CIF file