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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651493_bgbmin.cif
# energy = 0.031486
#FD = 20.67 T-atoms/1000 Angstroms^3

_cell_length_a           12.5752
_cell_length_b           8.6362
_cell_length_c           14.2163
_cell_angle_alpha        13.8125
_cell_angle_beta         144.0299
_cell_angle_gamma        148.0805
_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 0.23974 0.45296 0.42505
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.27864 0.09863 0.14590
O O_12_2 0.33099 -0.07828 0.84462
O O_12_3 0.35547 0.80618 1.20224
Si Si2 0.43993 0.55930 0.06989
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.031486

_iza_sc_FrameworkDensity = 20.669350

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 12.575156149 8.636208206 14.216306753 0.241073313 2.513795842 2.584492133 0.239743570 0.452955527 0.425051271 0.439933671 0.559298266 0.069887562 0.278639790 0.098627044 0.145903698 0.330986696 -0.078281262 0.844621129 0.355468696 0.806182067 1.202241503 0.031486468
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 3 1
# 0 7 1
# 0 24 1
# 1 19 1

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2_2_651493 Dupes Run TOTOPOL

CIF file