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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_15414_bgbmin.cif
# energy = 0.015290
#FD = 16.45 T-atoms/1000 Angstroms^3

_cell_length_a           10.0450
_cell_length_b           10.0450
_cell_length_c           19.2790
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15382 0.15382 0.08150
O O_11_1 0.00000 0.18651 0.09988
O O_11_2 0.18083 0.18083 0.00000
O O_12_1 0.24928 0.24928 0.12687
Si Si2 0.34722 0.34722 0.16912
O O_22_1 0.31349 0.50000 0.14883
O O_23_1 0.32501 0.32501 0.25118
Si Si3 0.34739 0.34739 0.33327
O O_33_1 0.31366 0.50000 0.35358
O O_34_1 0.25005 0.25005 0.37570
Si Si4 0.15239 0.15239 0.41771
O O_44_1 0.00000 0.18621 0.39715
O O_44_2 0.17424 0.17424 0.50000

_iza_sc_Energy_eV_TO2 = 0.015290

_iza_sc_FrameworkDensity = 16.449879

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 26 10.045046065 19.278951682 0.153821032 0.081501252 0.347217591 0.169122923 0.347386829 0.333267767 0.152394378 0.417705515 0.186508390 0.099878802 0.180828588 0.249275008 0.126873707 0.313494748 0.148830248 0.325005451 0.251180364 0.313664853 0.353579306 0.250047138 0.375696311 0.186214300 0.397150001 0.174238726 0.015289578
# Graph Descriptor
# 123
# 4
# 20 20 20 20 
# 9
# 0 4 0
# 0 16 0
# 0 0 1
# 1 5 1
# 1 0 2
# 2 5 2
# 2 0 3
# 3 4 3
# 3 17 3

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123_4_15414 Dupes Run TOTOPOL

CIF file