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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627550_bgbmin.cif
# energy = 0.780187
#FD = 30.78 T-atoms/1000 Angstroms^3

_cell_length_a           13.4149
_cell_length_b           6.6693
_cell_length_c           5.6394
_cell_angle_alpha        136.1500
_cell_angle_beta         35.5451
_cell_angle_gamma        153.6858
_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 0.16492 0.42287 0.23127
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.31489 -0.08407 0.24467
O O_12_2 0.04274 0.73957 0.30303
O O_12_3 0.37131 0.46694 0.01718
Si Si2 0.36048 0.03829 0.98591
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.780187

_iza_sc_FrameworkDensity = 30.779212

_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 13.414938271 6.669254018 5.639374873 2.376266302 0.620379389 2.682322606 0.164924628 0.422874943 0.231265942 0.360482907 0.038285226 0.985914990 0.314890984 -0.084072045 0.244669342 0.042737798 0.739565722 0.303034647 0.371305974 0.466939531 0.017183477 0.780186878
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 11 1
# 0 22 1
# 1 19 1

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2_2_627550 Dupes Run TOTOPOL

CIF file