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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_19_bgbmin.cif
# energy = 0.104901
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           8.4706
_cell_length_b           6.3577
_cell_length_c           7.0248
_cell_angle_alpha        156.7591
_cell_angle_beta         43.7550
_cell_angle_gamma        141.8718
_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 0.23945 0.57835 0.98802
O O_11_1 0.22967 0.91943 0.47698
O O_11_2 0.00000 0.50000 1.00000
O O_11_3 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.104901

_iza_sc_FrameworkDensity = 21.699216

_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 8.470556109 6.357723219 7.024823912 2.735962333 0.763668970 2.476129872 0.239448386 0.578350266 0.988022145 0.229665989 0.919433133 0.476975745 0.104900829
# Graph Descriptor
# 2
# 1
# 0 
# 3
# 0 4 0
# 0 14 0
# 0 26 0

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2_1_19 Dupes Run TOTOPOL

CIF file