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CIF file

# This CIF file was created by TO_anneal version 1.009

data_116_2_94108_bgbmin.cif
# energy = 0.011749
#FD = 17.72 T-atoms/1000 Angstroms^3

_cell_length_a           7.0329
_cell_length_b           7.0329
_cell_length_c           18.2575
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.72941 0.04000
O O_11_1 0.00000 0.50000 0.03498
O O_11_2 0.18850 0.18850 0.00000
O O_12_1 0.00000 0.79393 0.12496
Si Si2 0.00000 0.72930 0.20991
O O_22_1 0.00000 0.50000 0.21498
O O_22_2 0.18832 0.18832 0.25000
O O_22_3 0.18832 0.81168 0.25000

_iza_sc_Energy_eV_TO2 = 0.011749

_iza_sc_FrameworkDensity = 17.717708

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 18 7.032925847 18.257460306 0.000001038 0.729410952 0.040002126 0.000000085 0.729295184 0.209906545 0.034981620 0.188497574 0.188496301 0.000000884 0.000001792 0.793933760 0.124958545 0.214979643 0.188320074 0.811677723 0.011748604
# Graph Descriptor
# 116
# 2
# 0 0 
# 6
# 0 4 0
# 0 12 0
# 0 0 1
# 1 4 1
# 1 20 1
# 1 24 1

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116_2_94108 Dupes Run TOTOPOL

CIF file