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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625301_bgbmin.cif
# energy = 0.198882
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.7172
_cell_length_b           6.1561
_cell_length_c           5.3838
_cell_angle_alpha        115.8138
_cell_angle_beta         143.2188
_cell_angle_gamma        69.6510
_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 0.26448 0.23580 0.38285
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.06422 0.49955 0.31434
O O_12_2 0.49993 0.76041 0.62991
O O_12_3 0.49900 0.76075 0.12938
Si Si2 0.26374 0.76414 0.64582
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.198882

_iza_sc_FrameworkDensity = 33.333316

_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 6.717235312 6.156100213 5.383774067 2.021331394 2.499639729 1.215638836 0.264482185 0.235796741 0.382848412 0.263739058 0.764141025 0.645822763 0.064217563 0.499550974 0.314335953 0.499932868 0.760414888 0.629907949 0.498998758 0.760745783 0.129376164 0.198881746
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 22 1
# 0 23 1
# 1 16 1

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2_2_625301 Dupes Run TOTOPOL

CIF file