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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_29344_bgbmin.cif
# energy = 0.795254
#FD = 19.80 T-atoms/1000 Angstroms^3

_cell_length_a           9.3356
_cell_length_b           9.3356
_cell_length_c           9.2701
_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 0.03721 0.34182 0.08356
O O_11_1 0.00000 0.50000 0.00663
O O_11_2 0.00000 0.37222 0.25000
O O_12_1 0.20697 0.28578 0.11915
O O_12_2 0.04616 0.20399 0.50000
Si Si2 0.16374 0.11335 0.16074
O O_22_1 0.00000 0.12129 0.25000
O O_22_2 0.26690 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.795254

_iza_sc_FrameworkDensity = 19.803908

_iza_sc_avgTD10 = 897.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 53 84 117 148 191 246 298 350 417 497 568 
1 4 10 18 32 54 80 111 147 190 241 290 345 415 483 554

loop_
_iza_sc_VertexSymbols
4.6_{5}.4.8.6.12
4.6_{2}.4.6_{3}.6.6_{2}

#MMJT_TO_anneal_parms 18 9.335611083 9.270082250 0.037212604 0.341821134 0.083558055 0.163739684 0.113348981 0.160744908 0.006633519 0.372224679 0.206970671 0.285780046 0.119152568 0.046158635 0.203987662 0.499996635 0.121288138 0.266899186 0.795254464
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 13 0
# 0 0 1
# 0 9 1
# 1 13 1
# 1 15 1

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112_2_29344 Dupes Run TOTOPOL

CIF file