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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_394_bgbmin.cif
# energy = 0.401100
#FD = 23.44 T-atoms/1000 Angstroms^3

_cell_length_a           11.7984
_cell_length_b           6.8685
_cell_length_c           10.6888
_cell_angle_alpha        90.0000
_cell_angle_beta         156.7980
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.09746 0.00000
O O_11_1 0.24268 0.25000 0.24316
O O_12_1 0.12512 0.00065 0.00024
O O_12_2 0.11136 0.00004 0.24403
Si Si2 0.24708 0.12282 0.00010
O O_22_1 0.59090 0.16228 0.34083

_iza_sc_Energy_eV_TO2 = 0.401100

_iza_sc_FrameworkDensity = 23.442652

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 11.798385089 6.868504914 10.688841836 2.736641100 0.097456404 0.247084690 0.122818038 0.000096481 0.242679922 0.249999130 0.243162973 0.125117130 0.000649889 0.000242239 0.111361363 0.000038178 0.244029902 0.590903862 0.162283712 0.340829824 0.401100291
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 15 0
# 0 0 1
# 0 9 1
# 1 15 1

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9_2_394 Dupes Run TOTOPOL

CIF file