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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27594_bgbmin.cif
# energy = 0.856806
#FD = 28.58 T-atoms/1000 Angstroms^3

_cell_length_a           5.6326
_cell_length_b           11.2269
_cell_length_c           7.2113
_cell_angle_alpha        90.0000
_cell_angle_beta         67.0128
_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 0.18378 0.12381 0.13247
O O_11_1 0.00000 0.12523 1.00000
O O_11_2 0.50000 0.12523 1.00000
O O_11_3 0.11949 0.00000 0.26105
O O_12_1 0.10843 0.23808 0.28320
Si Si2 0.50000 0.19545 0.50000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.856806

_iza_sc_FrameworkDensity = 28.584504

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 15 5.632618291 11.226888342 7.211301314 1.169593805 0.183784964 0.123809797 0.132470392 0.195449892 0.125226612 0.125234285 0.119485532 0.261047467 0.108426577 0.238083338 0.283200591 0.856805907
# Graph Descriptor
# 12
# 2
# 0 5 
# 5
# 0 3 0
# 0 6 0
# 0 18 0
# 0 16 1
# 1 16 1

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12_2_27594 Dupes Run TOTOPOL

CIF file