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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650928_bgbmin.cif
# energy = 0.027352
#FD = 21.93 T-atoms/1000 Angstroms^3

_cell_length_a           7.1247
_cell_length_b           6.8396
_cell_length_c           6.4979
_cell_angle_alpha        42.7661
_cell_angle_beta         62.8997
_cell_angle_gamma        81.2832
_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 0.24844 0.16832 0.32417
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.25814 0.16667 0.57252
O O_12_2 0.58307 0.00320 0.71778
O O_12_3 0.67648 0.48530 0.06284
Si Si2 0.49999 0.28588 0.46987
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.027352

_iza_sc_FrameworkDensity = 21.926639

_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 7.124695128 6.839618423 6.497852451 0.746409517 1.097806994 1.418659980 0.248443339 0.168322128 0.324166481 0.499993634 0.285877581 0.469871326 0.258143974 0.166667113 0.572521427 0.583067412 0.003199150 0.717779127 0.676484224 0.485300496 0.062840283 0.027352288
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 19 1
# 0 21 1
# 1 22 1

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2_2_650928 Dupes Run TOTOPOL

CIF file