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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_114394_bgbmin.cif
# energy = 0.099877
#FD = 17.63 T-atoms/1000 Angstroms^3

_cell_length_a           10.2232
_cell_length_b           9.6075
_cell_length_c           17.9991
_cell_angle_alpha        90.0000
_cell_angle_beta         30.8949
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24632 0.01836 0.17573
O O_11_1 0.00000 0.07946 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.33985 0.37117 0.24651
O O_12_2 0.32105 0.12210 0.20636
Si Si2 0.50000 0.22716 0.33361
O O_22_1 0.50000 0.16497 0.25000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.099877

_iza_sc_FrameworkDensity = 17.626279

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 10.223219988 9.607463794 17.999141559 0.539218221 0.246319350 0.018360436 0.175729687 0.499999975 0.227155820 0.333605770 0.079464086 0.339845680 0.371172845 0.246512691 0.321048655 0.122096813 0.206364708 0.164965657 0.099877024
# Graph Descriptor
# 15
# 2
# 0 0 
# 6
# 0 5 0
# 0 13 0
# 0 4 1
# 0 6 1
# 1 6 1
# 1 18 1

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15_2_114394 Dupes Run TOTOPOL

CIF file