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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_24046_bgbmin.cif
# energy = 0.014852
#FD = 20.81 T-atoms/1000 Angstroms^3

_cell_length_a           7.0232
_cell_length_b           7.0232
_cell_length_c           13.5020
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.76360 0.54033 0.06223
O O_11_1 0.61449 0.61449 0.00000
O O_12_1 0.00449 0.75228 0.08403
O O_12_2 0.35965 0.79152 0.00027
O O_12_3 0.64575 0.43433 0.16666
Si Si2 0.24330 0.77735 0.10526
O O_22_1 0.39620 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.014852

_iza_sc_FrameworkDensity = 20.805776

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 7.023198133 13.501961384 0.763601789 0.540328170 0.062228672 0.243302648 0.777345141 0.105264693 0.614485809 0.004491085 0.752281417 0.084027237 0.359645256 0.791520620 0.000269581 0.645752791 0.434325792 0.166662542 0.396197532 0.014852199
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 9 1
# 0 22 1
# 1 23 1

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154_2_24046 Dupes Run TOTOPOL

CIF file