256 Lattice="14.735538482666016 0.0 0.0 0.0 14.735538482666016 0.0 0.0 0.0 14.735538482666016" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1954.1127980020287 stress="-0.007575437558898794 -0.0016229942199924461 -0.001249244110481279 -0.0016229942199924461 -0.008432760114686959 0.00022217525837669552 -0.001249244110481279 0.00022217525837669552 -0.007614727420527345" free_energy=-1954.1127980020287 pbc="F F F" Mo 0.02415829 0.02108581 0.01941293 1.05121432 0.66243939 0.44076445 Ni 1.82665141 1.83406510 0.02785602 0.03933073 -0.26960576 -0.39926088 Mo 1.80893074 0.00834922 1.87455042 0.22005623 -1.92438999 -0.62449285 Mo 0.01915574 1.83241932 1.83432035 -1.81076536 -0.48372165 -0.67544495 Mo 3.65802410 0.03970191 0.03180753 -0.37464461 -0.36892143 -0.73662207 Mo 5.50887923 1.77851405 0.00177678 0.08058496 0.60589054 -2.01232828 Mo 5.50897529 0.00938561 1.79532280 -0.54815390 -2.16720237 0.36131484 Mo 3.71919021 1.85478165 1.85756961 0.86125698 0.74420997 -0.02855685 Mo 7.39047286 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