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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20066_bgbmin.cif
# energy = 0.119173
#FD = 29.74 T-atoms/1000 Angstroms^3

_cell_length_a           7.0389
_cell_length_b           5.5764
_cell_length_c           4.7320
_cell_angle_alpha        90.0000
_cell_angle_beta         133.6027
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.69538 0.25000 0.51770
O O_12_1 0.39017 0.25000 0.31241
O O_12_2 0.89708 0.25000 0.00103
O O_12_3 0.74012 0.00334 0.38437
Si Si2 0.20410 0.25000 0.39933

_iza_sc_Energy_eV_TO2 = 0.119173

_iza_sc_FrameworkDensity = 29.739660

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 15 7.038879709 5.576415979 4.731978861 2.331806212 0.695384572 0.517702944 0.204096356 0.399331049 0.390170084 0.312408909 0.897084061 0.001033136 0.740121695 0.003344730 0.384368103 0.119172869
# Graph Descriptor
# 11
# 2
# 10 10 
# 3
# 0 0 1
# 0 4 1
# 0 13 1

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11_2_20066 Dupes Run TOTOPOL

CIF file