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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_41136_bgbmin.cif
# energy = 0.771212
#FD = 24.84 T-atoms/1000 Angstroms^3

_cell_length_a           10.9596
_cell_length_b           10.9596
_cell_length_c           5.3634
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18605 0.06408 0.02163
O O_11_1 0.07393 0.15464 0.07544
O O_11_2 0.23581 0.00000 0.25000
O O_12_1 0.30862 0.14332 0.00001
Si Si2 0.27114 0.37560 0.41271
O O_22_1 0.23513 0.50000 0.25000
O O_22_2 0.37327 0.31827 0.20911

_iza_sc_Energy_eV_TO2 = 0.771212

_iza_sc_FrameworkDensity = 24.836537

_iza_sc_avgTD10 = 1301.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 42 84 124 167 213 264 350 450 527 576 671 812 
1 4 12 28 51 82 117 165 223 291 347 416 508 616 716 802

loop_
_iza_sc_VertexSymbols
4.5.5.5.6_{2}.10_{2}
5.6.5.6.6.10_{2}

#MMJT_TO_anneal_parms 19 10.959575034 5.363416443 0.186053961 0.064075347 0.021632474 0.271140440 0.375604416 0.412705484 0.073926235 0.154644582 0.075443180 0.235809652 0.308620430 0.143320538 0.000008573 0.235125218 0.373268668 0.318274782 0.209108515 0.771212174
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 15 0
# 0 26 1
# 1 16 1
# 1 25 1

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112_2_41136 Dupes Run TOTOPOL

CIF file