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CIF file

# This CIF file was created by TO_anneal version 1.006

data_112_2_57715_bgbmin.cif
# energy = 0.401826
#FD = 16.72 T-atoms/1000 Angstroms^3

_cell_length_a           6.7383
_cell_length_b           6.7383
_cell_length_c           13.1716
_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 0.23771 0.48402 0.06447
O O_11_1 0.00000 0.50000 0.07964
O O_11_2 0.31326 0.30154 0.00000
O O_12_1 0.34674 0.39918 0.17126
Si Si2 0.50000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.401826

_iza_sc_FrameworkDensity = 16.721102

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 12 6.738263442 13.171617870 0.237710099 0.484018417 0.064473812 0.079644335 0.313260435 0.301543379 0.000000000 0.346742828 0.399177447 0.171257567 0.401825865
# Graph Descriptor
# 112
# 2
# 0 16 
# 3
# 0 2 0
# 0 7 0
# 0 0 1

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112_2_57715 Dupes Run TOTOPOL

CIF file