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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_16_bgbmin.cif
# energy = 0.105596
#FD = 26.47 T-atoms/1000 Angstroms^3

_cell_length_a           11.6965
_cell_length_b           5.1945
_cell_length_c           5.9359
_cell_angle_alpha        152.1362
_cell_angle_beta         37.7910
_cell_angle_gamma        153.3699
_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 0.24791 0.30776 0.99392
O O_11_1 0.24574 0.62863 0.48775
O O_11_2 0.00000 1.00000 1.00000
O O_11_3 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.105596

_iza_sc_FrameworkDensity = 26.471733

_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 11.696548104 5.194487904 5.935875942 2.655277602 0.659577055 2.676809088 0.247909772 0.307755409 0.993919019 0.245742204 0.628631888 0.487748500 0.105596281
# Graph Descriptor
# 2
# 1
# 0 
# 3
# 0 4 0
# 0 11 0
# 0 26 0

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2_1_16 Dupes Run TOTOPOL

CIF file