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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_187616_bgbmin.cif
# energy = 0.847021
#FD = 26.61 T-atoms/1000 Angstroms^3

_cell_length_a           8.6556
_cell_length_b           4.1571
_cell_length_c           14.2090
_cell_angle_alpha        90.0000
_cell_angle_beta         36.0107
_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 0.25945 0.29442 0.07027
O O_11_1 0.00000 0.42784 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.21222 -0.07108 0.04993
O O_12_2 0.34370 0.40883 -0.07136
Si Si2 0.24115 0.28272 0.43538
O O_22_1 0.50000 0.15828 0.25000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.847021

_iza_sc_FrameworkDensity = 26.613819

_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 18 8.655583977 4.157122138 14.209009260 0.628504508 0.259454438 0.294418017 0.070267151 0.241153354 0.282717459 0.435382891 0.427841088 0.212217136 -0.071084331 0.049929811 0.343701896 0.408825722 -0.071356588 0.158276025 0.847020529
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 17 0
# 0 22 1
# 0 24 1
# 1 6 1
# 1 12 1

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13_2_187616 Dupes Run TOTOPOL

CIF file