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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_628017_bgbmin.cif
# energy = 0.039440
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           6.5487
_cell_length_b           12.4462
_cell_length_c           6.5676
_cell_angle_alpha        151.9440
_cell_angle_beta         92.7811
_cell_angle_gamma        67.6820
_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 0.14275 0.00190 0.21087
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.20993 0.74707 -0.04909
O O_12_2 0.07456 0.63660 1.09313
O O_12_3 0.45807 0.86345 -0.06310
Si Si2 0.20773 0.50122 0.64476
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.039440

_iza_sc_FrameworkDensity = 22.825258

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 6.548729234 12.446152231 6.567629409 2.651922221 1.619335669 1.181273341 0.142751542 0.001895267 0.210874816 0.207729608 0.501215630 0.644756278 0.209933770 0.747068691 -0.049085987 0.074558976 0.636598212 1.093134687 0.458070053 0.863453068 -0.063098107 0.039439818
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 8 1
# 0 14 1
# 0 18 1
# 1 13 1

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2_2_628017 Dupes Run TOTOPOL

CIF file