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CIF file

# This CIF file was created by TO_anneal version 1.009

data_72_2_2586_bgbmin.cif
# energy = 0.013951
#FD = 17.59 T-atoms/1000 Angstroms^3

_cell_length_a           18.0820
_cell_length_b           7.1654
_cell_length_c           14.0410
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b a m'
_symmetry_Int_Tables_number 72

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08574 0.00018 0.11492
O O_11_1 0.00000 0.00000 0.14807
O O_11_2 0.09017 0.00317 0.00000
O O_12_1 0.12630 0.18356 0.15676
O O_12_2 0.12658 0.18547 0.34554
Si Si2 0.16140 0.27935 0.25065
O O_22_1 0.14238 0.50000 0.25000
O O_22_2 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.013951

_iza_sc_FrameworkDensity = 17.589854

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 19 18.082022841 7.165421385 14.041031040 0.085739580 0.000175284 0.114921009 0.161395126 0.279347793 0.250651314 0.148072397 0.090173304 0.003174684 0.126303707 0.183556864 0.156758677 0.126582073 0.185468226 0.345542440 0.142376031 0.013951206
# Graph Descriptor
# 72
# 2
# 0 0 
# 6
# 0 1 0
# 0 17 0
# 0 0 1
# 0 10 1
# 1 11 1
# 1 16 1

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72_2_2586 Dupes Run TOTOPOL

CIF file