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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28892_bgbmin.cif
# energy = 0.970351
#FD = 28.49 T-atoms/1000 Angstroms^3

_cell_length_a           5.5908
_cell_length_b           10.8545
_cell_length_c           10.7113
_cell_angle_alpha        90.0000
_cell_angle_beta         40.3826
_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 0.42973 0.13476 0.37364
O O_11_1 0.00000 0.14713 0.50000
O O_11_2 0.50000 0.12148 0.50000
O O_11_3 0.49999 0.00000 0.28376
O O_12_1 0.17774 0.25000 0.21338
Si Si2 0.50000 0.18855 1.00000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.970351

_iza_sc_FrameworkDensity = 28.494083

_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 5.590809398 10.854504987 10.711281952 0.704809442 0.429725717 0.134758584 0.373641826 0.188548796 0.147128272 0.121477549 0.499992135 0.283758528 0.177737202 0.249999630 0.213384499 0.970351353
# Graph Descriptor
# 12
# 2
# 0 6 
# 5
# 0 4 0
# 0 7 0
# 0 18 0
# 0 23 1
# 1 17 1

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12_2_28892 Dupes Run TOTOPOL

CIF file