hfo2.extxyz

12
Lattice="5.091731935 0.0 0.0 0.0 5.023921826 -7.9481e-05 0.0 0.857092558 5.142777331" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.04641964502194789 -0.0 -0.0 -0.0 -0.04594690063773523 0.0027361028385316957 -0.0 0.0027361028385316957 -0.04371196601597546" free_energy=-347.81221934 energy=-347.81221934 pbc="T T T"
Hf       2.76422000       4.14748000       1.50037000      -0.05978600       0.15122200      -0.08519600
Hf       0.21835000       1.30499000       1.07094000      -0.05978600      -0.15122200       0.08519600
Hf       4.87338000       4.57603000       4.07176000       0.05978600       0.15122200      -0.08519600
Hf       2.32752000       1.73353000       3.64233000       0.05978600      -0.15122200       0.08519600
O        3.85655000       0.67027000       2.45893000      -0.00871100       0.11296600       0.03736200
O        1.31069000       4.78220000       0.11238000      -0.00871100      -0.11296600      -0.03736200
O        4.23542000       2.98966000       0.79342000      -0.00036600      -0.03082000       0.07533400
O        1.68956000       2.46281000       1.77789000      -0.00036600       0.03082000      -0.07533400
O        0.85631000       2.89135000       4.34928000       0.00036600       0.03082000      -0.07533400
O        3.40218000       3.41821000       3.36480000       0.00036600      -0.03082000       0.07533400
O        3.78104000       1.09881000       5.03032000       0.00871100       0.11296600       0.03736200
O        1.23518000       5.21075000       2.68377000       0.00871100      -0.11296600      -0.03736200
12
Lattice="5.06093517 0.0 0.0 0.0 4.993535202 -7.9e-05 0.0 0.85190853 5.111671823" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.08478540894709327 -0.0 -0.0 -0.0 -0.0839213094576695 0.0050472962187915115 -0.0 0.0050472962187915115 -0.07984417469287791" free_energy=-347.65678484 energy=-347.65678484 pbc="T T T"
Hf       2.74750000       4.12239000       1.49129000      -0.10704400       0.27049800      -0.15414100
Hf       0.21703000       1.29710000       1.06446000      -0.10704400      -0.27049800       0.15414100
Hf       4.84391000       4.54835000       4.04713000       0.10704400       0.27049800      -0.15414100
Hf       2.31344000       1.72305000       3.62030000       0.10704400      -0.27049800       0.15414100
O        3.83323000       0.66621000       2.44406000      -0.01556900       0.20297300       0.06706800
O        1.30276000       4.75328000       0.11170000      -0.01556900      -0.20297300      -0.06706800
O        4.20981000       2.97158000       0.78862000       0.00039600      -0.05487200       0.13851500
O        1.67934000       2.44791000       1.76714000       0.00039600       0.05487200      -0.13851500
O        0.85113000       2.87387000       4.32298000      -0.00039600       0.05487200      -0.13851500
O        3.38160000       3.39753000       3.34445000      -0.00039600      -0.05487200       0.13851500
O        3.75818000       1.09217000       4.99989000       0.01556900       0.20297300       0.06706800
O        1.22771000       5.17923000       2.66754000       0.01556900      -0.20297300      -0.06706800