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CIF file

# This CIF file was created by TO_anneal version 1.009

data_60_2_66900_bgbmin.cif
# energy = 0.337568
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2124
_cell_length_b           7.0406
_cell_length_c           10.9744
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_Int_Tables_number 60

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21578 0.37416 0.37127
O O_12_1 0.21475 0.48975 0.50000
O O_12_2 0.02051 0.20986 0.37399
O O_12_3 0.47065 0.32118 0.37539
O O_12_4 0.21324 0.49913 0.24418
Si Si2 0.12996 0.01247 0.12304

_iza_sc_Energy_eV_TO2 = 0.337568

_iza_sc_FrameworkDensity = 33.332758

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 73 109 153 201 255 317 387 464 544 632 732 
1 4 10 24 46 73 109 153 201 255 317 387 464 544 632 732

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{7}.8_{6}.8_{7}
4.8_{6}.4.8_{7}.8_{6}.8_{7}

#MMJT_TO_anneal_parms 21 6.212371489 7.040596355 10.974427464 0.215779724 0.374155231 0.371270503 0.129964947 0.012467232 0.123042030 0.214748774 0.489751282 0.499998815 0.020506222 0.209858567 0.373988664 0.470645259 0.321182110 0.375386343 0.213243183 0.499127521 0.244181776 0.337568029
# Graph Descriptor
# 60
# 2
# 0 0 
# 4
# 0 1 1
# 0 3 1
# 0 17 1
# 0 25 1

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60_2_66900 Dupes Run TOTOPOL

CIF file