mlip_arena/tasks/diatomics/gpaw/HH_NM/traj.extxyz

2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.47938662544132027 free_energy=-0.47938662544132027 dipole="-1.1975317079794545e-15 -2.6819282739005668e-06 -5.361061406657045e-06" magmom=-1.4884985759603745e-16 pbc="T T T"
H        1.86000000       3.72000000       3.72000000       0.00000000       0.00000000       0.00000000      -0.00000002      -0.00000002
H        5.58000000       3.72000000       3.72000000       0.00000000       0.00000000      -0.00000000      -0.00000002      -0.00000002
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.50081637708061 free_energy=-0.50081637708061 dipole="-1.5690518392419317e-15 -2.6811953447730576e-06 -5.35602021428305e-06" magmom=-5.493645431197992e-16 pbc="T T T"
H        1.97160000       3.72000000       3.72000000       0.00000000      -0.00000000       0.19307385       0.00000001       0.00000001
H        5.46840000       3.72000000       3.72000000       0.00000000      -0.00000000      -0.19307385       0.00000001       0.00000001
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.5666843237290551 free_energy=-0.5666843237290551 dipole="-1.3404330341560733e-15 -2.6252133712940536e-06 -5.2441314998650836e-06" magmom=3.5463848488012216e-17 pbc="T T T"
H        2.08320000       3.72000000       3.72000000       0.00000000       0.00000000       0.40046499       0.00000000       0.00000001
H        5.35680000       3.72000000       3.72000000       0.00000000       0.00000000      -0.40046499       0.00000000       0.00000001
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.6817512417722509 free_energy=-0.6817512417722509 dipole="6.989958979620983e-17 -2.5354474118448324e-06 -5.06472677052634e-06" magmom=2.823486705407667e-18 pbc="T T T"
H        2.19480000       3.72000000       3.72000000       0.00000000       0.00000000       0.63642065       0.00000000       0.00000000
H        5.24520000       3.72000000       3.72000000       0.00000000       0.00000000      -0.63642065       0.00000000       0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.8540589874719426 free_energy=-0.8540589874719426 dipole="5.384790773309018e-16 -2.4095259848290168e-06 -4.813139009062735e-06" magmom=1.2726028355375632e-16 pbc="T T T"
H        2.30640000       3.72000000       3.72000000       0.00000000       0.00000000       0.91587249       0.00000000       0.00000000
H        5.13360000       3.72000000       3.72000000       0.00000000       0.00000000      -0.91587249       0.00000000       0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.0950274641399365 free_energy=-1.0950274641399365 dipole="2.0523504788685958e-15 -2.2457344787851304e-06 -4.485909778265674e-06" magmom=-8.995760857743576e-18 pbc="T T T"
H        2.41800000       3.72000000       3.72000000       0.00000000      -0.00000000       1.25410852      -0.00000000      -0.00000000
H        5.02200000       3.72000000       3.72000000       0.00000000      -0.00000000      -1.25410852      -0.00000000      -0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4194664436409847 free_energy=-1.4194664436409847 dipole="2.968551408627801e-15 -2.044106374425001e-06 -4.083084841517675e-06" magmom=-3.840527939091152e-16 pbc="T T T"
H        2.52960000       3.72000000       3.72000000       0.00000000      -0.00000000       1.66596824      -0.00000000      -0.00000000
H        4.91040000       3.72000000       3.72000000       0.00000000      -0.00000000      -1.66596824      -0.00000000      -0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.8452745367317656 free_energy=-1.8452745367317656 dipole="1.7941366357207134e-15 -1.8073765295138582e-06 -3.6101491305302283e-06" magmom=-6.476916264165753e-17 pbc="T T T"
H        2.64120000       3.72000000       3.72000000       0.00000000      -0.00000000       2.16375909      -0.00000000      -0.00000000
H        4.79880000       3.72000000       3.72000000       0.00000000      -0.00000000      -2.16375909      -0.00000000      -0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.3923552500026615 free_energy=-2.3923552500026615 dipole="-2.487800464339498e-16 -1.5391470359311533e-06 -3.074307512122203e-06" magmom=-1.1754094051291456e-16 pbc="T T T"
H        2.75280000       3.72000000       3.72000000       0.00000000      -0.00000000       2.75219915       0.00000000       0.00000000
H        4.68720000       3.72000000       3.72000000       0.00000000      -0.00000000      -2.75219915       0.00000000       0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.079803613707621 free_energy=-3.079803613707621 dipole="1.4886557120083188e-15 -1.2473466265588254e-06 -2.4913778245927435e-06" magmom=-6.968173282086225e-17 pbc="T T T"
H        2.86440000       3.72000000       3.72000000       0.00000000       0.00000000       3.41647030       0.00000000       0.00000000
H        4.57560000       3.72000000       3.72000000       0.00000000       0.00000000      -3.41647030       0.00000000       0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.9189734115919737 free_energy=-3.9189734115919737 dipole="-8.145120040453046e-17 -9.482703820441344e-07 -1.8939346423023138e-06" magmom=1.9841911315479435e-16 pbc="T T T"
H        2.97600000       3.72000000       3.72000000       0.00000000       0.00000000       4.09491969       0.00000000       0.00000000
H        4.46400000       3.72000000       3.72000000       0.00000000       0.00000000      -4.09491969       0.00000000       0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.896118831081245 free_energy=-4.896118831081245 dipole="-1.1715752570079832e-15 -6.656023938685148e-07 -1.3292982694394042e-06" magmom=-1.3974863248304137e-16 pbc="T T T"
H        3.08760000       3.72000000       3.72000000       0.00000000       0.00000000       4.60454119       0.00000000       0.00000000
H        4.35240000       3.72000000       3.72000000       0.00000000       0.00000000      -4.60454119       0.00000000       0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-5.925228693153693 free_energy=-5.925228693153693 dipole="-4.881870978091061e-16 -4.200085111394241e-07 -8.387653773871106e-07" magmom=-1.4579302383973615e-16 pbc="T T T"
H        3.19920000       3.72000000       3.72000000       0.00000000       0.00000000       4.41940214      -0.00000000      -0.00000000
H        4.24080000       3.72000000       3.72000000       0.00000000       0.00000000      -4.41940214      -0.00000000      -0.00000000
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.70283619646184 free_energy=-6.70283619646184 dipole="1.5259054498180352e-15 -2.3462582070298137e-07 -4.684536821245743e-07" magmom=2.0154706281141234e-16 pbc="T T T"
H        3.31080000       3.72000000       3.72000000       0.00000000      -0.00000000       1.88494115       0.00000000       0.00000001
H        4.12920000       3.72000000       3.72000000       0.00000000      -0.00000000      -1.88494115       0.00000000       0.00000001
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.163772900004407 free_energy=-6.163772900004407 dipole="-1.6921525258931342e-15 -1.1003677671628066e-07 -2.177477957926865e-07" magmom=1.8882309996929474e-16 pbc="T T T"
H        3.42240000       3.72000000       3.72000000       0.00000000      -0.00000000      -9.31114535      -0.00000003      -0.00000028
H        4.01760000       3.72000000       3.72000000       0.00000000      -0.00000000       9.31114535      -0.00000003      -0.00000028
2
Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.185667281525062 free_energy=-0.185667281525062 dipole="-2.642295948755491e-15 -4.4802879437478805e-08 -9.325272693394548e-08" magmom=2.752859472808668e-16 pbc="T T T"
H        3.53400000       3.72000000       3.72000000       0.00000000       0.00000000     -52.49864503      -0.00000019      -0.00000006
H        3.90600000       3.72000000       3.72000000       0.00000000       0.00000000      52.49864503      -0.00000019      -0.00000006