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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_206416_bgbmin.cif
# energy = 0.970222
#FD = 23.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.5935
_cell_length_b           4.3534
_cell_length_c           10.5421
_cell_angle_alpha        90.0000
_cell_angle_beta         128.5266
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15287 0.27738 0.08166
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.24850 0.49996 0.25081
O O_12_2 0.25188 0.30451 0.00271
Si Si2 0.34725 0.72263 0.42040
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.970222

_iza_sc_FrameworkDensity = 23.226047

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 16 9.593528467 4.353383304 10.542065046 2.243212887 0.152872103 0.277376747 0.081655049 0.347247232 0.722634131 0.420396470 0.248503080 0.499960052 0.250813676 0.251875678 0.304506303 0.002714770 0.970222001
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 0 1
# 0 24 1
# 1 18 1
# 1 20 1

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13_2_206416 Dupes Run TOTOPOL

CIF file