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CIF file

# This CIF file was created by TO_anneal version 1.007

data_222-2_1_243_bgbmin.cif
# energy = 1.319368
#FD = 22.26 T-atoms/1000 Angstroms^3

_cell_length_a           12.9197
_cell_length_b           12.9197
_cell_length_c           12.9197
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n -3 n'
_symmetry_Int_Tables_number 222
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63659 0.54181 0.31987
O O_11_1 0.75000 0.58953 0.25000
O O_11_2 0.75000 0.46163 0.46163
O O_11_3 0.61034 0.42534 0.37553

_iza_sc_Energy_eV_TO2 = 1.319368

_iza_sc_FrameworkDensity = 22.258019

_iza_sc_avgTD10 = 1197.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 44 72 107 152 209 255 317 390 464 560 650 747

loop_
_iza_sc_VertexSymbols
5.5_{2}.5.6.5.8_{2}

#MMJT_TO_anneal_parms 9 12.919674594 0.636594410 0.541808461 0.319869891 0.589531346 0.461631914 0.610339143 0.425341671 0.375530768 1.319367875
# Graph Descriptor
# 222-2
# 1
# 0 
# 3
# 0 5 0
# 0 24 0
# 0 57 0

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222-2_1_243 Dupes Run TOTOPOL

CIF file