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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_29508_bgbmin.cif
# energy = 0.402070
#FD = 26.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.6070
_cell_length_b           10.6070
_cell_length_c           5.3779
_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 0.07639 0.36404 0.44480
O O_11_1 0.00000 0.50000 0.49993
O O_11_2 0.00000 0.27083 0.25000
O O_12_1 0.18310 0.37910 0.26095
O O_12_2 0.30581 0.15630 0.18817
Si Si2 0.31249 0.31265 0.24381
O O_22_1 0.35913 0.38231 0.00001

_iza_sc_Energy_eV_TO2 = 0.402070

_iza_sc_FrameworkDensity = 26.443753

_iza_sc_avgTD10 = 938.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 58 82 115 164 207 254 331 382 444 554 609 
1 4 8 18 34 48 81 118 149 204 266 298 397 470 493 624

loop_
_iza_sc_VertexSymbols
3.4.8.8.8.8
3.3.8_{2}.8_{2}.12_{3}.0

#MMJT_TO_anneal_parms 19 10.606999072 5.377888848 0.076390741 0.364037487 0.444796720 0.312488198 0.312653515 0.243814272 0.499930720 0.270829108 0.183095067 0.379101658 0.260945582 0.305805544 0.156302440 0.188171503 0.359132110 0.382306447 0.000008108 0.402069708
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 2 0
# 0 13 0
# 0 0 1
# 0 25 1
# 1 25 1

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112_2_29508 Dupes Run TOTOPOL

CIF file