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CIF file

# This CIF file was created by TO_anneal version 1.009

data_106_2_9240_bgbmin.cif
# energy = 0.942383
#FD = 23.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.6084
_cell_length_b           12.6084
_cell_length_c           4.3395
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 b c'
_symmetry_Int_Tables_number 106

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37530 0.24050 0.00000
O O_11_1 0.29712 0.15710 0.16440
O O_12_1 0.49915 0.20772 0.00037
O O_12_2 0.34592 0.34714 0.24935
Si Si2 0.12321 0.26037 0.00000
O O_22_1 0.15606 0.29882 0.33491

_iza_sc_Energy_eV_TO2 = 0.942383

_iza_sc_FrameworkDensity = 23.193342

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603 
1 4 10 21 37 60 89 124 163 207 261 317 381 457 528 603

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 19 12.608426911 4.339451556 0.375302289 0.240500320 0.123214915 0.260374129 0.000000005 0.297118866 0.157098558 0.164402065 0.499153449 0.207715646 0.000374592 0.345921737 0.347135693 0.249345474 0.156059467 0.298816422 0.334905506 0.942383172
# Graph Descriptor
# 106
# 2
# 0 0 
# 4
# 0 17 0
# 0 13 1
# 0 17 1
# 1 17 1

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106_2_9240 Dupes Run TOTOPOL

CIF file