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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_15_bgbmin.cif
# energy = 0.105099
#FD = 27.68 T-atoms/1000 Angstroms^3

_cell_length_a           12.7735
_cell_length_b           5.2643
_cell_length_c           6.7038
_cell_angle_alpha        156.9865
_cell_angle_beta         26.0265
_cell_angle_gamma        152.6425
_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 0.24672 0.55500 0.87147
O O_11_1 0.24332 0.33662 0.48389
O O_11_2 0.00000 1.00000 1.00000
O O_11_3 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105099

_iza_sc_FrameworkDensity = 27.676973

_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 12.773540216 5.264332404 6.703849960 2.739930665 0.454247307 2.664114172 0.246720667 0.554996484 0.871474905 0.243316706 0.336618429 0.483886099 0.105098805
# Graph Descriptor
# 2
# 1
# 0 
# 3
# 0 4 0
# 0 11 0
# 0 22 0

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2_1_15 Dupes Run TOTOPOL

CIF file