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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_40842_bgbmin.cif
# energy = 0.442131
#FD = 25.79 T-atoms/1000 Angstroms^3

_cell_length_a           4.5036
_cell_length_b           7.5288
_cell_length_c           9.1849
_cell_angle_alpha        90.0000
_cell_angle_beta         84.8863
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.11992 0.15242
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.75723 0.00001 0.24606
O O_12_2 0.26059 0.13156 0.26037
O O_12_3 0.78277 0.20285 0.66180
Si Si2 0.56805 0.02470 0.66507
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.442131

_iza_sc_FrameworkDensity = 25.790406

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 4.503610291 7.528821238 9.184934798 1.481545077 0.000011377 0.119915164 0.152418576 0.568053034 0.024700060 0.665073118 0.757231399 0.000008073 0.246061571 0.260592982 0.131560309 0.260374356 0.782765473 0.202854368 0.661801906 0.442131405
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 10 1
# 0 13 1
# 0 23 1
# 1 13 1

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14_2_40842 Dupes Run TOTOPOL

CIF file