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CIF file

# This CIF file was created by TO_anneal version 1.009

data_130_2_33582_bgbmin.cif
# energy = 0.794523
#FD = 18.74 T-atoms/1000 Angstroms^3

_cell_length_a           14.4151
_cell_length_b           14.4151
_cell_length_c           6.1643
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n c c:1'
_symmetry_Int_Tables_number 130

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13054 0.05266 0.07311
O O_11_1 0.05965 0.05965 0.25000
O O_11_2 0.43841 0.37665 0.05975
O O_12_1 0.22320 0.10124 0.19776
Si Si2 0.21231 0.21231 0.25000
O O_22_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.794523

_iza_sc_FrameworkDensity = 18.736679

_iza_sc_avgTD10 = 845.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 30 57 77 111 139 187 209 267 320 403 417 488 
1 4 10 24 33 48 77 124 144 170 216 278 326 376 429 512

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.7.6_{2}.7
3.7_{2}.7_{2}.7_{2}.16_{30}.16_{30}

#MMJT_TO_anneal_parms 13 14.415070162 6.164319042 0.130538453 0.052661765 0.073108995 0.212314746 0.059653064 0.438406903 0.376646730 0.059749126 0.223198221 0.101235455 0.197759442 0.794523237
# Graph Descriptor
# 130
# 2
# 0 5 
# 4
# 0 13 0
# 0 23 0
# 0 0 1
# 1 18 1

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130_2_33582 Dupes Run TOTOPOL

CIF file