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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38106_bgbmin.cif
# energy = 0.840143
#FD = 30.63 T-atoms/1000 Angstroms^3

_cell_length_a           24.1806
_cell_length_b           7.6578
_cell_length_c           5.5906
_cell_angle_alpha        90.0000
_cell_angle_beta         157.7612
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34165 0.20680 0.61727
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.37795 0.00000 0.76385
O O_12_1 0.00002 0.19285 0.25206
Si Si2 0.07376 0.00000 0.54624
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.840143

_iza_sc_FrameworkDensity = 30.628478

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 24.180550599 7.657800388 5.590568166 2.753451568 0.341652913 0.206799041 0.617268807 0.073762210 0.546237721 0.377950565 0.763852551 0.000020651 0.192845492 0.252060408 0.840142526
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 22 1
# 1 3 1
# 1 4 1

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12_2_38106 Dupes Run TOTOPOL

CIF file