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CIF file

# This CIF file was created by TO_anneal version 1.009

data_56_2_32575_bgbmin.cif
# energy = 0.040502
#FD = 19.46 T-atoms/1000 Angstroms^3

_cell_length_a           9.1577
_cell_length_b           8.9655
_cell_length_c           10.0118
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_Int_Tables_number 56

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16577 0.09418 0.36200
O O_11_1 0.25000 0.25000 0.38773
O O_12_1 0.24916 0.00004 0.24806
O O_12_2 0.00032 0.62772 0.18553
O O_12_3 0.16211 0.00004 0.49878
Si Si2 0.16566 0.59440 0.13555
O O_22_1 0.25000 0.75000 0.10926

_iza_sc_Energy_eV_TO2 = 0.040502

_iza_sc_FrameworkDensity = 19.464472

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 9.157725192 8.965534509 10.011832067 0.165765403 0.094178142 0.361998428 0.165658165 0.594398958 0.135545082 0.387728379 0.249158936 0.000040444 0.248062691 0.000316646 0.627722330 0.185532743 0.162107854 0.000035362 0.498782949 0.109261250 0.040502123
# Graph Descriptor
# 56
# 2
# 0 0 
# 5
# 0 3 0
# 0 3 1
# 0 6 1
# 0 13 1
# 1 4 1

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56_2_32575 Dupes Run TOTOPOL

CIF file