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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626144_bgbmin.cif
# energy = 0.732516
#FD = 24.98 T-atoms/1000 Angstroms^3

_cell_length_a           6.5363
_cell_length_b           11.7724
_cell_length_c           6.9141
_cell_angle_alpha        160.9742
_cell_angle_beta         107.8068
_cell_angle_gamma        77.6839
_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 0.21761 0.28137 0.41902
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.21882 0.14958 -0.02236
O O_12_2 0.23794 -0.29248 0.14295
O O_12_3 0.42522 1.15674 0.36853
Si Si2 0.43523 0.04701 0.78268
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.732516

_iza_sc_FrameworkDensity = 24.979756

_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 6.536336018 11.772369472 6.914115133 2.809529595 1.881583017 1.355839005 0.217613351 0.281369236 0.419019452 0.435230975 0.047011520 0.782681023 0.218820338 0.149576258 -0.022360531 0.237942021 -0.292480301 0.142953675 0.425221956 1.156743618 0.368534694 0.732515865
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 4 1
# 0 19 1
# 1 19 1

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2_2_626144 Dupes Run TOTOPOL

CIF file