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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_252427_bgbmin.cif
# energy = 0.234434
#FD = 27.18 T-atoms/1000 Angstroms^3

_cell_length_a           7.9559
_cell_length_b           7.8611
_cell_length_c           7.4838
_cell_angle_alpha        90.0000
_cell_angle_beta         141.0376
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14329 0.18473 0.10730
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.08796 0.31624 0.52837
O O_12_2 0.40383 0.80958 -0.04468
O O_12_3 0.25109 0.75288 0.49980
Si Si2 0.34788 0.68333 0.38462
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.234434

_iza_sc_FrameworkDensity = 27.181301

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 19 7.955944510 7.861122088 7.483831579 2.461570781 0.143294082 0.184734369 0.107299065 0.347883997 0.683332797 0.384619049 0.087955282 0.316243331 0.528371297 0.403831561 0.809575587 -0.044683694 0.251091625 0.752883233 0.499803326 0.234433865
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 11 1
# 0 18 1
# 0 24 1
# 1 18 1

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13_2_252427 Dupes Run TOTOPOL

CIF file