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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27050_bgbmin.cif
# energy = 0.015570
#FD = 16.49 T-atoms/1000 Angstroms^3

_cell_length_a           14.1301
_cell_length_b           9.7239
_cell_length_c           9.7600
_cell_angle_alpha        90.0000
_cell_angle_beta         46.3318
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14754 0.16209 0.01175
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.17803 0.00000 0.00009
O O_12_1 0.16319 0.20637 0.83725
O O_12_2 0.00047 0.19332 0.78963
Si Si2 0.14835 0.16205 0.69318
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.18051 0.00000 0.64424

_iza_sc_Energy_eV_TO2 = 0.015570

_iza_sc_FrameworkDensity = 16.494444

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 14.130110143 9.723866762 9.759981354 0.808642420 0.147536413 0.162092475 0.011745398 0.148348390 0.162047399 0.693184416 0.178034194 0.000088659 0.163188533 0.206366451 0.837248702 0.000465885 0.193319832 0.789630947 0.180513001 0.644239123 0.015569703
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 2 1
# 0 4 1
# 1 16 1
# 1 18 1

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12_2_27050 Dupes Run TOTOPOL

CIF file