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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625024_bgbmin.cif
# energy = 0.034941
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.7807
_cell_length_b           6.5293
_cell_length_c           6.5849
_cell_angle_alpha        104.7872
_cell_angle_beta         80.3413
_cell_angle_gamma        158.7390
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19111 0.43382 0.24197
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24543 0.33329 0.34241
O O_12_2 -0.00651 0.73429 0.61287
O O_12_3 0.50550 0.12376 0.24986
Si Si2 0.30544 0.35164 0.55102
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.034941

_iza_sc_FrameworkDensity = 21.189515

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 12.780670782 6.529326814 6.584917031 1.828882000 1.402220141 2.770518698 0.191111064 0.433817370 0.241966768 0.305442927 0.351635986 0.551021189 0.245433036 0.333290049 0.342405010 -0.006506199 0.734293944 0.612874251 0.505497078 0.123761658 0.249860575 0.034940629
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 25 1
# 1 22 1

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2_2_625024 Dupes Run TOTOPOL

CIF file