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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_40985_bgbmin.cif
# energy = 0.702207
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           4.8395
_cell_length_b           6.8741
_cell_length_c           7.2676
_cell_angle_alpha        90.0000
_cell_angle_beta         83.5352
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17962 0.16227
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.75315 0.07732 0.30237
O O_12_2 0.26633 0.25000 0.76702
O O_12_3 0.77497 0.13332 0.65641
Si Si2 0.47032 0.06944 0.78188
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.702207

_iza_sc_FrameworkDensity = 33.301255

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897 
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 19 4.839472609 6.874064300 7.267552478 1.457963967 0.000001698 0.179615208 0.162270582 0.470315549 0.069440577 0.781883198 0.753151811 0.077321793 0.302367633 0.266326857 0.249998772 0.767023817 0.774973644 0.133316433 0.656413630 0.702207005
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 10 1
# 0 19 1
# 0 23 1
# 1 14 1

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14_2_40985 Dupes Run TOTOPOL

CIF file