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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_11654_bgbmin.cif
# energy = 0.009926
#FD = 18.54 T-atoms/1000 Angstroms^3

_cell_length_a           5.2040
_cell_length_b           18.4825
_cell_length_c           11.6368
_cell_angle_alpha        90.0000
_cell_angle_beta         50.4353
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10287 0.08462 0.09536
O O_11_1 0.00000 0.11671 1.00000
O O_11_2 0.50000 0.09339 1.00000
O O_11_3 0.00119 0.00000 0.13124
O O_12_1 0.09159 0.12869 0.74931
Si Si2 0.24742 0.20798 0.67977
O O_22_1 0.50000 0.20274 0.50000
O O_22_2 0.44886 0.23593 0.73482

_iza_sc_Energy_eV_TO2 = 0.009926

_iza_sc_FrameworkDensity = 18.543320

_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
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 5.203997999 18.482470254 11.636809940 0.880262284 0.102873129 0.084620678 0.095357501 0.247424944 0.207979561 0.679767306 0.116712673 0.093392078 0.001192522 0.131242293 0.091592874 0.128687319 0.749311247 0.202736513 0.448863548 0.235932550 0.734823375 0.009925971
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 18 0
# 0 4 1
# 1 7 1
# 1 21 1

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12_2_11654 Dupes Run TOTOPOL

CIF file