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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_336_bgbmin.cif
# energy = 0.224547
#FD = 25.46 T-atoms/1000 Angstroms^3

_cell_length_a           9.2412
_cell_length_b           7.7324
_cell_length_c           5.4511
_cell_angle_alpha        90.0000
_cell_angle_beta         53.7855
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.19417 0.25049
O O_11_1 0.00000 0.30460 1.00000
O O_11_2 0.00000 0.30571 0.50000
O O_11_3 0.09351 0.00000 0.15767
O O_12_1 0.21595 0.16933 0.53336
Si Si2 0.38324 0.30384 0.36755
O O_22_1 0.50000 0.27510 1.00000
O O_22_2 0.50000 0.27100 0.50000
O O_22_3 0.30631 0.50000 0.44845

_iza_sc_Energy_eV_TO2 = 0.224547

_iza_sc_FrameworkDensity = 25.455812

_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 21 9.241248616 7.732386151 5.451140338 0.938733326 0.000001884 0.194167247 0.250491176 0.383240161 0.303841294 0.367547121 0.304595971 0.305707577 0.093509167 0.157670396 0.215950994 0.169332738 0.533358461 0.275095218 0.271002446 0.306311239 0.448447721 0.224546604
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 4 1
# 1 6 1
# 1 7 1
# 1 24 1

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10_2_336 Dupes Run TOTOPOL

CIF file