training_structures.xyz

3
Properties=species:S:1:pos:R:3 0.7237411939432083=T energy=0.7237411939432083 pbc="F F F"
O       -1.25625235       1.83276336      -1.21911374
H       -0.34393093       1.22801161      -1.29001731
H       -0.68633511       2.47569061      -1.78566937
3
Properties=species:S:1:pos:R:3 0.8440549529386572=T energy=0.8440549529386572 pbc="F F F"
O       -0.38997018       1.27041494      -0.11431093
H        0.66919781       1.27041494      -0.11431093
H       -1.01563566       2.14707640      -0.11431093
3
Properties=species:S:1:pos:R:3 0.6407762769924373=T energy=0.6407762769924373 pbc="F F F"
O       -0.63179371      -1.12455936      -0.32821276
H       -0.33113315      -0.38285148      -0.77705190
H       -1.59967942      -0.90127536       0.21213784
3
Properties=species:S:1:pos:R:3 0.6170808552651768=T energy=0.6170808552651768 pbc="F F F"
O        2.92065117      -0.18809596       0.69968056
H        3.52695950      -1.05487354       0.32910429
H        3.37407094       0.39155500       1.26936989
3
Properties=species:S:1:pos:R:3 0.04394224799068995=T energy=0.04394224799068995 pbc="F F F"
O        0.00000000       0.00000000       0.00000000
H       -0.71367162      -0.61433618       0.00000000
H        0.71367162      -0.61433618       0.00000000
3
Properties=species:S:1:pos:R:3 0.19761524511769338=T energy=0.19761524511769338 pbc="F F F"
O       -1.33760368      -0.01913655       0.00670515
H       -1.76631303       0.71742118       0.56631770
H       -0.50633317       0.21805921      -0.26820452
3
Properties=species:S:1:pos:R:3 0.17308297458499408=T energy=0.17308297458499408 pbc="F F F"
O        0.94710992      -0.76719141       0.57623090
H        1.88972498      -0.76719141       0.57623090
H        0.47855324       0.02855144       0.57623090
3
Properties=species:S:1:pos:R:3 0.8836933001354732=T energy=0.8836933001354732 pbc="F F F"
O       -0.46231466       1.07300967      -0.65588628
H        0.57258256       1.07300967      -0.65588628
H       -1.04763803       2.03243296      -0.65588628
3
Properties=species:S:1:pos:R:3 0.6502227801672567=T energy=0.6502227801672567 pbc="F F F"
O        0.22976360       0.21069250       1.30483112
H        1.17688240       0.21069250       1.30483112
H       -0.40922953       1.08756711       1.30483112
3
Properties=species:S:1:pos:R:3 0.26013394525135225=T energy=0.26013394525135225 pbc="F F F"
O        1.03629285      -0.79564429      -0.24496541
H        1.92196346      -0.79564429      -0.24496541
H        0.87972652       0.20539241      -0.24496541