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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627894_bgbmin.cif
# energy = 0.668456
#FD = 25.65 T-atoms/1000 Angstroms^3

_cell_length_a           28.8464
_cell_length_b           6.9686
_cell_length_c           12.3600
_cell_angle_alpha        158.1478
_cell_angle_beta         12.7351
_cell_angle_gamma        148.4793
_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 0.00456 0.00767 0.12249
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.33692 -0.54033 0.12695
O O_12_2 -0.16118 -0.24300 0.40500
O O_12_3 -0.17911 -0.20029 -0.01321
Si Si2 0.34010 0.43181 0.23846
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.668456

_iza_sc_FrameworkDensity = 25.654734

_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 28.846390459 6.968594360 12.359961515 2.760199527 0.222268711 2.591452572 0.004562789 0.007668876 0.122487337 0.340104964 0.431807189 0.238456309 0.336920254 -0.540334140 0.126953359 -0.161182630 -0.243002172 0.404997833 -0.179108051 -0.200286672 -0.013209894 0.668455507
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 8 1
# 0 10 1
# 0 17 1
# 1 21 1

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2_2_627894 Dupes Run TOTOPOL

CIF file