mlip_arena/tasks/diatomics/gpaw/HH_AFM/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 energy=-2.244150888362098 free_energy=-2.244150888362098 dipole="-3.276747854705794e-08 6.255052575983907e-05 0.0002817646233897952" magmom=-3.2088608656208545e-15 pbc="T T T"
H        1.86000000       3.72000000       3.72000000       1.00000000       0.26107362
H        5.58000000       3.72000000       3.72000000      -1.00000000      -0.26108224
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 energy=-2.2442121944128988 free_energy=-2.2442121944128988 dipole="-0.00045133074720477484 -5.1421943694589105e-06 -7.29936824305506e-06" magmom=3.4693707189883613e-16 pbc="T T T"
H        1.96704687       3.72000000       3.72000000       1.00000000       0.26089610
H        5.47295313       3.72000000       3.72000000      -1.00000000      -0.26096355
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 energy=-2.2468182679938447 free_energy=-2.2468182679938447 dipole="3.3158606116598122e-06 -1.0416047769817022e-06 -2.570910819173947e-06" magmom=6.218962316146583e-14 pbc="T T T"
H        2.07409375       3.72000000       3.72000000       1.00000000       0.26045172
H        5.36590625       3.72000000       3.72000000      -1.00000000      -0.26044004
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 energy=-2.2517320960005676 free_energy=-2.2517320960005676 dipole="7.132719028220143e-05 -1.9297264612739373e-06 -4.628072633261108e-06" magmom=-2.906844280255519e-15 pbc="T T T"
H        2.18114062       3.72000000       3.72000000       1.00000000       0.26013764
H        5.25885938       3.72000000       3.72000000      -1.00000000      -0.26006253
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 energy=-2.2610420287732924 free_energy=-2.2610420287732924 dipole="0.00029053563666901555 4.059882429346668e-06 4.018459599340538e-06" magmom=5.924747285390285e-15 pbc="T T T"
H        2.28818750       3.72000000       3.72000000       1.00000000       0.25863358
H        5.15181250       3.72000000       3.72000000      -1.00000000      -0.25871908
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 energy=-2.2847611869677413 free_energy=-2.2847611869677413 dipole="-0.0057630978708140025 -2.284036991051847e-06 -6.307681930091821e-07" magmom=3.2311189856505662e-15 pbc="T T T"
H        2.39523437       3.72000000       3.72000000       1.00000000       0.25708417
H        5.04476563       3.72000000       3.72000000      -1.00000000      -0.25683278
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 energy=-2.3280964223384486 free_energy=-2.3280964223384486 dipole="-7.207881375168009e-05 -1.2319925175284752e-06 -2.45642767923696e-06" magmom=-2.861715398523315e-07 pbc="T T T"
H        2.50228125       3.72000000       3.72000000       1.00000000       0.25390968
H        4.93771875       3.72000000       3.72000000      -1.00000000      -0.25390736
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 energy=-2.4113006940346886 free_energy=-2.4113006940346886 dipole="2.2313540463053536e-06 -1.1374475796010074e-06 -2.2722342055777357e-06" magmom=3.1281609950131924e-08 pbc="T T T"
H        2.60932812       3.72000000       3.72000000       1.00000000       0.24397644
H        4.83067188       3.72000000       3.72000000      -1.00000000      -0.24397686
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 energy=-2.5792300298326314 free_energy=-2.5792300298326314 dipole="-1.9890758756168207e-08 -1.1254571787878467e-06 -2.247969560748751e-06" magmom=-2.058322486235729e-10 pbc="T T T"
H        2.71637500       3.72000000       3.72000000       1.00000000       0.22373201
H        4.72362500       3.72000000       3.72000000      -1.00000000      -0.22373201
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 energy=-2.9127906441735 free_energy=-2.9127906441735 dipole="-8.237675735413675e-09 -1.0931526742869674e-06 -2.18344926738318e-06" magmom=1.468522623248686e-12 pbc="T T T"
H        2.82342187       3.72000000       3.72000000       1.00000000       0.17325181
H        4.61657812       3.72000000       3.72000000      -1.00000000      -0.17325181
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 energy=-3.558251223978079 free_energy=-3.558251223978079 dipole="-4.6999457418411263e-07 -1.1106953440245716e-06 -2.2182589965473395e-06" magmom=4.976160173394374e-12 pbc="T T T"
H        2.93046875       3.72000000       3.72000000       1.00000000      -0.00287699
H        4.50953125       3.72000000       3.72000000      -1.00000000       0.00287699
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 energy=-4.443409168345442 free_energy=-4.443409168345442 dipole="1.7440714015054166e-06 -7.911558056212886e-07 -1.5800995344491097e-06" magmom=2.2367971390982123e-11 pbc="T T T"
H        3.03751562       3.72000000       3.72000000       1.00000000       0.00000287
H        4.40248437       3.72000000       3.72000000      -1.00000000      -0.00000287
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 energy=-5.425886445707121 free_energy=-5.425886445707121 dipole="-1.8422761760795028e-06 -5.495008429808318e-07 -1.0973975471827621e-06" magmom=-2.2159265394909427e-14 pbc="T T T"
H        3.14456250       3.72000000       3.72000000       1.00000000      -0.00000003
H        4.29543750       3.72000000       3.72000000      -1.00000000       0.00000003
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 energy=-6.356919418679756 free_energy=-6.356919418679756 dipole="4.805127129215649e-07 -3.281452353338924e-07 -6.552815365034815e-07" magmom=-1.3694792048739258e-13 pbc="T T T"
H        3.25160937       3.72000000       3.72000000       1.00000000      -0.00000000
H        4.18839062       3.72000000       3.72000000      -1.00000000       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 energy=-6.755528270879556 free_energy=-6.755528270879556 dipole="-2.0789141753934774e-10 -1.7826700935581524e-07 -3.5576890401850874e-07" magmom=-5.0417022058442345e-15 pbc="T T T"
H        3.35865625       3.72000000       3.72000000       1.00000000       0.00000000
H        4.08134375       3.72000000       3.72000000      -1.00000000      -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 energy=-4.926261561266717 free_energy=-4.926261561266717 dipole="2.5963249173946817e-07 -7.957253882804267e-08 -1.6568452372400634e-07" magmom=-2.278421653826566e-12 pbc="T T T"
H        3.46570312       3.72000000       3.72000000       1.00000000       0.00002019
H        3.97429687       3.72000000       3.72000000      -1.00000000      -0.00001874
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 energy=4.829299046285176 free_energy=4.829299046285176 dipole="-3.5973986454153626e-09 -1.475978095381526e-08 1.351966824803197e-08" magmom=-2.9047521209242008e-11 pbc="T T T"
H        3.57275000       3.72000000       3.72000000       1.00000000       0.00000002
H        3.86725000       3.72000000       3.72000000      -1.00000000      -0.00000002