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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_107_bgbmin.cif
# energy = 0.255182
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.9150
_cell_length_b           5.5363
_cell_length_c           3.9148
_cell_angle_alpha        134.9988
_cell_angle_beta         89.9936
_cell_angle_gamma        90.0059
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.24999 0.49998
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 1.00000
O O_11_3 0.50000 1.00000 0.50000
O O_11_4 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.255182

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 3.914967593 5.536258262 3.914824268 2.356172681 1.570684806 1.570900031 0.250000081 0.249987849 0.499979412 0.255182059
# Graph Descriptor
# 2
# 1
# 0 
# 4
# 0 9 0
# 0 14 0
# 0 19 0
# 0 22 0

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2_1_107 Dupes Run TOTOPOL

CIF file