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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246511_bgbmin.cif
# energy = 0.725722
#FD = 27.93 T-atoms/1000 Angstroms^3

_cell_length_a           8.1228
_cell_length_b           4.4304
_cell_length_c           8.5172
_cell_angle_alpha        90.0000
_cell_angle_beta         110.8557
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18061 0.17260 0.12706
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.31671 0.41370 0.05951
O O_12_2 0.29477 -0.11266 0.15736
O O_12_3 0.17988 0.76972 -0.18498
Si Si2 0.33353 0.76649 0.00000
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.725722

_iza_sc_FrameworkDensity = 27.930058

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 8.122808148 4.430424193 8.517197119 1.934797383 0.180611655 0.172597127 0.127056081 0.333528955 0.766489789 0.000000110 0.316711570 0.413696457 0.059514112 0.294772360 -0.112659495 0.157360219 0.179882298 0.769715494 -0.184983932 0.725722238
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 23 1
# 1 19 1

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13_2_246511 Dupes Run TOTOPOL

CIF file