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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15833_bgbmin.cif
# energy = 0.021064
#FD = 18.24 T-atoms/1000 Angstroms^3

_cell_length_a           10.4933
_cell_length_b           9.1608
_cell_length_c           9.0773
_cell_angle_alpha        90.0000
_cell_angle_beta         149.8318
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00020 0.07442 0.66137
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.00107 0.25000 0.64524
O O_12_1 0.24941 0.02161 0.99943
O O_12_2 0.74964 0.02272 0.49951
Si Si2 0.49921 0.07434 0.33775
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.49768 0.25000 0.35300

_iza_sc_Energy_eV_TO2 = 0.021064

_iza_sc_FrameworkDensity = 18.243909

_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 20 10.493274549 9.160770646 9.077332827 2.615058244 0.000203338 0.074419613 0.661372732 0.499207095 0.074342399 0.337745733 0.001069889 0.645238325 0.249410105 0.021613325 0.999432862 0.749638993 0.022724645 0.499513297 0.497675117 0.352997082 0.021063839
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 6 1
# 1 13 1
# 1 18 1

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11_2_15833 Dupes Run TOTOPOL

CIF file