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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27650_bgbmin.cif
# energy = 0.873808
#FD = 29.67 T-atoms/1000 Angstroms^3

_cell_length_a           13.3762
_cell_length_b           10.7997
_cell_length_c           7.2296
_cell_angle_alpha        90.0000
_cell_angle_beta         157.2159
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18525 0.12776 0.50408
O O_11_1 0.00000 0.12473 1.00000
O O_11_2 0.50000 0.12520 1.00000
O O_11_3 0.12099 0.00000 0.50608
O O_12_1 0.38865 0.24999 0.49682
Si Si2 0.50000 0.18750 0.50000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.873808

_iza_sc_FrameworkDensity = 29.669917

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 15 13.376181132 10.799728452 7.229643028 2.743934383 0.185248716 0.127756031 0.504080797 0.187500059 0.124731428 0.125204016 0.120985527 0.506080602 0.388651748 0.249991858 0.496819127 0.873807791
# Graph Descriptor
# 12
# 2
# 0 5 
# 5
# 0 3 0
# 0 8 0
# 0 18 0
# 0 16 1
# 1 15 1

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12_2_27650 Dupes Run TOTOPOL

CIF file