{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.986675209, 0.0, 0.0, 0.0, 6.052783473, -0.027850428, 0.0, 2.905697814, 26.360346791]]}, "ctime": 20.02080491611613, "energy": -337.60850218, "forces": {"__ndarray__": [[54, 3], "float64", [0.0, 0.104558, -0.000617, 0.0, 0.051307, -0.077947, 0.0, 0.07433, 0.049893, 0.0, 0.006539, -0.231971, 0.0, 0.075675, 0.207866, 0.0, -0.167372, 0.00245, 0.0, 0.076753, 0.188882, 0.0, -0.002337, -0.046976, 0.0, 0.156468, -0.204814, 0.0, 0.024514, 0.107242, 0.0, 0.14371, 0.063696, 0.0, -0.229592, -0.104247, 0.0, -0.070475, 0.051108, 0.0, -0.007979, 0.052794, 0.0, 0.004207, -0.004763, 0.0, -0.081141, -0.02859, 0.0, -0.109665, -0.151344, 0.0, -0.122617, 0.105805, 0.0, 0.0734, 0.005912, 0.0, -0.048004, -0.026537, 0.0, 0.051404, 0.108683, 0.0, 0.096633, -0.029268, 0.0, 0.094715, 0.016883, 0.0, 0.029719, -0.247085, 0.0, 0.084699, 0.010652, 0.0, 0.114554, 0.165243, 0.0, 0.058522, -0.038609, 0.0, 0.128177, 0.082945, 0.0, -0.16172, -0.029083, 0.0, 0.115767, 0.042863, 0.0, 0.070236, 0.051576, 0.0, -0.033672, -0.093408, 0.0, 0.019297, 0.116853, 0.0, -0.048595, -0.051507, 0.0, 0.133048, -0.178272, 0.0, -0.085406, 0.046366, 0.0, -0.026321, 0.160905, 0.0, -0.021743, 0.086732, 0.0, -0.091842, 0.106727, 0.0, 0.088352, 0.116581, 0.0, -0.109929, -0.016487, 0.0, -0.18664, -0.090962, 0.0, -0.040468, -0.119309, 0.0, 0.03668, 0.003226, 0.0, -0.04315, -0.122356, 0.0, 0.046693, 0.002028, 0.0, 0.032633, -0.052039, 0.0, 0.052716, 0.072033, 0.0, 0.002223, 0.117432, 0.0, -0.05349, 0.021636, 0.0, -0.035748, -0.158651, 0.0, -0.102154, 0.067963, 0.0, -0.09233, -0.080475, 0.0, -0.075138, -0.047655]]}, "free_energy": -337.65918672, "mtime": 25.62227483977124, "numbers": {"__ndarray__": [[54], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[54, 3], "float64", [7.49334, 5.88293, 0.89653, 7.49334, 5.59232, 5.35663, 7.49334, 5.11108, 3.75919, 7.49334, 4.81724, 8.22635, 7.49334, 4.70457, 2.10659, 7.49334, 4.41148, 6.65145, 7.49334, 4.01003, 4.97804, 7.49334, 3.41506, 3.31441, 7.49334, 3.2529, 7.85414, 7.49334, 3.03408, 1.73223, 7.49334, 2.71256, 6.20211, 7.49334, 2.47553, 0.18204, 7.49334, 2.2994, 4.61757, 7.49334, 1.8416, 2.95277, 7.49334, 1.57426, 7.49015, 7.49334, 1.13397, 5.80185, 7.49334, 6.4176, 8.56947, 7.49334, 6.27707, 2.55272, 7.49334, 5.36113, 9.80122, 7.49334, 3.67031, 20.0053, 7.49334, 4.58806, 12.66675, 7.49334, 2.96921, 22.85496, 7.49334, 3.89409, 15.5297, 7.49334, 8.24478, 25.69027, 7.49334, 3.19912, 18.39178, 7.49334, 4.16875, 11.02401, 7.49334, 2.49939, 21.25187, 7.49334, 3.46175, 13.89638, 7.49334, 7.8444, 24.11111, 7.49334, 2.77118, 16.75507, 7.49334, 8.13176, 19.58246, 7.49334, 2.88572, 12.23767, 7.49334, 7.44279, 22.43795, 7.49334, 2.19385, 15.1124, 7.49334, 6.67962, 25.30766, 7.49334, 7.55503, 17.93622, 7.49334, 2.50771, 10.63837, 7.49334, 6.85926, 20.78643, 7.49334, 1.76406, 13.50749, 7.49334, 6.14776, 23.64989, 7.49334, 7.12216, 16.33373, 7.49334, 1.9423, 9.09101, 7.49334, 6.42725, 19.19374, 7.49334, 7.35997, 11.83784, 7.49334, 5.72751, 22.06433, 7.49334, 6.65533, 14.70316, 7.49334, 5.00204, 24.9475, 7.49334, 5.96323, 17.55257, 7.49334, 5.27019, 20.40343, 7.49334, 4.5652, 23.24909, 7.49334, 3.79099, 26.05304, 7.49334, 5.74432, 11.461, 7.49334, 5.05888, 14.28482, 7.49334, 4.36515, 17.1466]]}, "stress": {"__ndarray__": [[6], "float64", [0.0003495245110494625, -0.0004813451837881169, 0.0004770697500368868, 0.0006587288731457191, -0.0, -0.0]]}, "unique_id": "1fdf417a18161e467b3b694bfa564908", "user": "hecc"}, "ids": [1], "nextid": 2}