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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_135183_bgbmin.cif
# energy = 0.196089
#FD = 21.21 T-atoms/1000 Angstroms^3

_cell_length_a           21.5131
_cell_length_b           7.9818
_cell_length_c           4.6408
_cell_angle_alpha        90.0000
_cell_angle_beta         71.1664
_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 0.06696 0.10103 0.22595
O O_11_1 0.00000 0.20492 0.25000
O O_11_2 0.43310 0.41994 0.42768
O O_12_1 0.36490 0.32272 0.00003
Si Si2 0.28951 0.39172 0.13059
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.22615 0.07323 0.49999

_iza_sc_Energy_eV_TO2 = 0.196089

_iza_sc_FrameworkDensity = 21.213838

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 21.513071841 7.981766467 4.640843414 1.242088431 0.066955643 0.101028858 0.225953524 0.289509862 0.391720022 0.130586973 0.204917994 0.433096964 0.419941576 0.427681660 0.364897221 0.322716053 0.000029268 0.226152469 0.073233559 0.499994180 0.196089023
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 19 0
# 0 17 1
# 1 17 1
# 1 21 1

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15_2_135183 Dupes Run TOTOPOL

CIF file