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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651480_bgbmin.cif
# energy = 0.054323
#FD = 23.56 T-atoms/1000 Angstroms^3

_cell_length_a           19.1822
_cell_length_b           6.1648
_cell_length_c           11.4945
_cell_angle_alpha        25.5531
_cell_angle_beta         163.1094
_cell_angle_gamma        150.8712
_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 0.15291 0.05158 0.59967
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.29769 0.60482 0.55488
O O_12_2 0.33105 0.60287 0.09388
O O_12_3 0.02223 1.01734 0.75788
Si Si2 0.28588 0.05571 0.22324
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.054323

_iza_sc_FrameworkDensity = 23.560009

_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 19.182225222 6.164767347 11.494453079 0.445986374 2.846796391 2.633198651 0.152912647 0.051575473 0.599670939 0.285877701 0.055713073 0.223239564 0.297691683 0.604816036 0.554882268 0.331046586 0.602874380 0.093882948 0.022227557 1.017342824 0.757880363 0.054322744
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 3 1
# 0 7 1
# 0 9 1
# 1 19 1

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2_2_651480 Dupes Run TOTOPOL

CIF file