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CIF file

# This CIF file was created by TO_anneal version 1.006

data_62_2_3677_bgbmin.cif
# energy = 0.882040
#FD = 30.25 T-atoms/1000 Angstroms^3

_cell_length_a           5.4555
_cell_length_b           12.0018
_cell_length_c           8.0784
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00346 0.07509 0.18717
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.25416 0.13844 0.24869
O O_12_1 0.00405 0.00000 0.34643
Si Si2 0.04480 0.13721 0.65926
O O_22_1 0.32978 0.14568 0.70995
O O_22_2 0.00001 0.25000 0.53330

_iza_sc_Energy_eV_TO2 = 0.882040

_iza_sc_FrameworkDensity = 30.249159

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 20 5.455531412 12.001788169 8.078368514 0.003458382 0.075088737 0.187173714 0.044801026 0.137212383 0.659256489 0.254161705 0.138438781 0.248693857 0.004054290 0.000000441 0.346429682 0.329778854 0.145681395 0.709952914 0.000008678 0.533300396 0.882039992
# Graph Descriptor
# 62
# 2
# 0 0 
# 5
# 0 9 0
# 0 15 0
# 0 10 1
# 1 16 1
# 1 19 1

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62_2_3677 Dupes Run TOTOPOL

CIF file