40
Lattice="4.913624 -4.913624 4.913624 4.913624 4.913624 -4.913624 -4.913624 4.913624 4.913624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-342.17240513249345 stress="-0.023823939672329875 0.0013094691096969082 0.0013094691096969082 0.0013094691096969082 -0.023823939672329875 0.0013094691096969082 0.0013094691096969082 0.0013094691096969082 -0.023823939672329868" dipole="-0.00012108590110778553 -0.0001215614247064716 -0.00012119318320681181" pbc="T T T"
O        1.51929000       1.17277000      -1.05870000       0.00309129      -0.03076783      -0.02192382
O        5.97233000       1.51929000      -1.17277000       0.03963284      -0.02343271       0.04134932
O        1.17277000      -1.05870000       1.51929000      -0.03076783      -0.02192382       0.00309129
O        3.85492000       3.39434000      -1.17277000      -0.03938957       0.02759988       0.03349194
O        3.39434000       1.17277000       1.05870000       0.03895185      -0.02256499       0.04106978
O        6.08639000      -1.05870000       3.39434000      -0.04132148      -0.03967802       0.02339355
O        6.08639000       1.05870000       1.51929000      -0.03339982       0.03941714      -0.02769733
O        3.39434000      -1.17277000       3.85492000       0.02759988       0.03349194      -0.03938957
O       -1.05870000       1.51929000       1.17277000      -0.02192382       0.00309129      -0.03076783
O        1.17277000       1.05870000       3.39434000      -0.02256499       0.04106978       0.03895185
O        1.05870000       3.39434000       1.17277000       0.04106978       0.03895185      -0.02256499
O        1.51929000      -1.17277000       5.97233000      -0.02343271       0.04134932       0.03963284
O        3.39434000       6.08639000      -1.05870000       0.02339355      -0.04132148      -0.03967802
O        3.85492000       1.51929000       3.74086000      -0.04106307      -0.03901473       0.02249563
O        3.74086000       3.85492000       1.51929000       0.02249563      -0.04106307      -0.03901473
O        5.97233000       3.39434000       3.74086000       0.02187528      -0.00312529       0.03074493
O        1.51929000       6.08639000       1.05870000      -0.02769733      -0.03339982       0.03941714
O       -1.17277000       3.85492000       3.39434000       0.03349194      -0.03938957       0.02759988
O       -1.17277000       5.97233000       1.51929000       0.04134932       0.03963284      -0.02343271
O        1.51929000       3.74086000       3.85492000      -0.03901473       0.02249563      -0.04106307
O        1.05870000       1.51929000       6.08639000       0.03941714      -0.02769733      -0.03339982
O        3.74086000       5.97233000       3.39434000       0.03074493       0.02187528      -0.00312529
O       -1.05870000       3.39434000       6.08639000      -0.03967802       0.02339355      -0.04132148
O        3.39434000       3.74086000       5.97233000      -0.00312529       0.03074493       0.02187528
Sc       2.45681000      -2.45681000       2.45681000       0.00001003      -0.00003640      -0.00000234
Sc       2.45681000       2.45681000      -2.45681000      -0.00000234       0.00001003      -0.00003640
Sc       7.37044000       0.35092000       0.00000000       0.00566205       0.03270706       0.00389998
Sc       4.91362000      -2.45681000       4.56270000      -0.00384398      -0.00572899      -0.03261679
Sc       4.56270000       0.00000000       2.45681000      -0.03254703      -0.00135310      -0.00083920
Sc       4.56270000       4.91362000      -2.45681000      -0.03261679      -0.00384398      -0.00572899
Sc       4.91362000       2.45681000       0.35092000       0.00145622       0.00087809       0.03259974
Sc       2.45681000       4.56270000       0.00000000      -0.00083920      -0.03254703      -0.00135310
Sc      -2.45681000       2.45681000       2.45681000      -0.00003640      -0.00000234       0.00001003
Sc       2.45681000       2.45681000       2.45681000       0.00002030       0.00002030       0.00002030
Sc       2.45681000       0.35092000       4.91362000       0.00087809       0.03259974       0.00145622
Sc       0.00000000       2.45681000       4.56270000      -0.00135310      -0.00083920      -0.03254703
Sc       0.35092000       4.91362000       2.45681000       0.03259974       0.00145622       0.00087809
Sc       0.35092000       0.00000000       7.37044000       0.03270706       0.00389998       0.00566205
Sc      -0.00000000       7.37044000       0.35092000       0.00389998       0.00566205       0.03270706
Sc      -2.45681000       4.56270000       4.91362000      -0.00572899      -0.03261679      -0.00384398