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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_15825_bgbmin.cif
# energy = 0.060715
#FD = 22.63 T-atoms/1000 Angstroms^3

_cell_length_a           8.7397
_cell_length_b           10.2390
_cell_length_c           7.4732
_cell_angle_alpha        90.0000
_cell_angle_beta         31.9110
_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 0.14502 0.10264 0.49506
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.08330 0.25000 0.48751
O O_12_1 0.49006 0.08150 0.17545
O O_12_2 0.00000 0.08252 0.83481
Si Si2 0.64822 0.10193 0.21209
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.58834 0.25000 0.33971

_iza_sc_Energy_eV_TO2 = 0.060715

_iza_sc_FrameworkDensity = 22.630890

_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 8.739661584 10.239019188 7.473216804 0.556951395 0.145019590 0.102639333 0.495062138 0.648224568 0.101926736 0.212094406 0.083301719 0.487509157 0.490061897 0.081501812 0.175450917 0.000000080 0.082522741 0.834814408 0.588344706 0.339710198 0.060715153
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 7 1
# 1 13 1
# 1 18 1

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11_2_15825 Dupes Run TOTOPOL

CIF file