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CIF file

# This CIF file was created by TO_anneal version 1.007

data_138-2_1_10_bgbmin.cif
# energy = 2.106283
#FD = 32.62 T-atoms/1000 Angstroms^3

_cell_length_a           9.1555
_cell_length_b           9.1555
_cell_length_c           5.8515
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n c m'
_symmetry_Int_Tables_number 138
_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 -0.00321 0.23918 0.09339
O O_11_1 -0.08845 0.08845 0.00000
O O_11_2 -0.07217 0.22029 0.35104
O O_11_3 -0.15710 -0.15710 0.43232

_iza_sc_Energy_eV_TO2 = 2.106283

_iza_sc_FrameworkDensity = 32.620497

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 11 9.155506100 5.851466090 -0.003207960 0.239176488 0.093393689 0.088447690 -0.072174303 0.220294368 0.351038432 -0.157104905 0.432324119 2.106282983
# Graph Descriptor
# 138-2
# 1
# 0 
# 3
# 0 22 0
# 0 34 0
# 0 42 0

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138-2_1_10 Dupes Run TOTOPOL

CIF file