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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_196696_bgbmin.cif
# energy = 0.346353
#FD = 27.13 T-atoms/1000 Angstroms^3

_cell_length_a           14.6830
_cell_length_b           4.9798
_cell_length_c           8.5413
_cell_angle_alpha        90.0000
_cell_angle_beta         45.0840
_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 0.32099 0.25942 0.20467
O O_11_1 0.20071 0.46710 0.35372
O O_12_1 0.40374 0.23325 0.26333
O O_12_2 0.40250 0.43889 0.00000
Si Si2 0.50000 0.41911 0.25000

_iza_sc_Energy_eV_TO2 = 0.346353

_iza_sc_FrameworkDensity = 27.133882

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 14.682960612 4.979814083 8.541259412 0.786863904 0.320988559 0.259421212 0.204666683 0.419114024 0.200710418 0.467101590 0.353717152 0.403736075 0.233249673 0.263328675 0.402500078 0.438885548 0.000003475 0.346353152
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 7 0
# 0 0 1
# 0 15 1

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15_2_196696 Dupes Run TOTOPOL

CIF file