{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 3.85654, 6.679724, 0.0, 0.0, 0.0, 33.587754]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454990462956, "energy": -199.2606221, "forces": {"__ndarray__": [[55, 3], "float64", [-0.00059, -0.000341, 0.003487, -0.001219, 0.000704, -0.000309, -0.0, 0.000681, 0.003487, 0.0, -0.001407, -0.000309, 0.001219, 0.000704, -0.000309, 2.1e-05, -1.2e-05, -0.000336, 0.00059, -0.000341, 0.003487, -0.0, 2.5e-05, -0.000336, -2.1e-05, -1.2e-05, -0.000336, 0.0, 0.0, -0.002826, 0.000902, -0.000103, -0.001892, 0.00054, -0.00073, -0.001892, 0.000362, 0.000833, -0.001892, -0.0, 0.0, -0.000114, -0.00054, -0.00073, -0.001892, -0.000362, 0.000833, -0.001892, -0.000902, -0.000103, -0.001892, 0.0, 0.0, -0.001049, 0.001313, 0.000758, 0.000153, 0.0, -0.001516, 0.000153, 0.000316, -0.000183, -0.002796, -0.001313, 0.000758, 0.000153, -0.000962, -0.000556, -0.000243, -0.0, 0.001111, -0.000243, -0.0, 0.000365, -0.002796, 0.000962, -0.000556, -0.000243, -0.000316, -0.000183, -0.002796, -0.001187, -0.000685, -0.002565, -0.001937, 0.001118, 0.001788, -0.0, 0.00137, -0.002565, 0.0, -0.002237, 0.001788, 0.001937, 0.001118, 0.001788, -0.002933, 0.001693, 0.000559, 0.001187, -0.000685, -0.002565, 0.0, -0.003387, 0.000559, 0.002933, 0.001693, 0.000559, 0.0, 0.0, -0.073334, 0.011189, 0.000807, -0.07863, 0.004896, -0.010093, -0.07863, 0.006293, 0.009287, -0.07863, 0.0, 0.0, -0.040571, -0.004896, -0.010093, -0.07863, -0.006293, 0.009287, -0.07863, -0.011189, 0.000807, -0.07863, 0.0, 0.0, -0.07479, 0.01231, 0.007107, 0.073237, 0.0, -0.014215, 0.073237, 0.001928, -0.001113, 0.07411, -0.01231, 0.007107, 0.073237, -0.007356, -0.004247, 0.081084, -0.0, 0.008494, 0.081084, -0.0, 0.002226, 0.07411, 0.007356, -0.004247, 0.081084, -0.001928, -0.001113, 0.07411, 0.0, 0.0, -0.008691]]}, "free_energy": -199.43068037, "key_value_pairs": {"str_E": -199.26062, "slab_E": -192.84492, "atom_E": -1.2476334, "ads_E": -5.168066599999987, "distance": 0.94542, "Dipole_val": 0.620039, "plane_index": 111, "ads_site": "3h"}, "magmom": -2.8e-06, "mtime": 25.09356059529238, "numbers": {"__ndarray__": [[55], "int32", [29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [3.94229, 2.27608, 12.01381, 5.1521, 4.44735, 11.92897, 6.42756, 6.5807, 12.01381, 6.42757, 2.23818, 11.92897, 7.70304, 4.44735, 11.92897, 9.01071, 6.67273, 11.93983, 8.91284, 2.27608, 12.01381, 10.28411, 4.46714, 11.93983, 11.5575, 6.67273, 11.93983, 2.57102, 1.48438, 9.86242, 3.85821, 3.705, 9.85894, 5.14805, 5.93907, 9.85894, 5.13773, 1.48881, 9.85894, 6.42757, 3.71096, 9.8549, 7.70709, 5.93907, 9.85894, 7.71741, 1.48881, 9.85894, 8.99693, 3.705, 9.85894, 10.28411, 5.93753, 9.8659, 1.28459, 0.74166, 7.7659, 2.57102, 2.96983, 7.7659, 3.85475, 5.19638, 7.7712, 3.85746, 0.74166, 7.7659, 5.14108, 2.9682, 7.76303, 6.42756, 5.19647, 7.76303, 6.42757, 0.74012, 7.7712, 7.71405, 2.9682, 7.76303, 9.00039, 5.19638, 7.7712, 3.85686, 2.22676, 5.66238, 5.13942, 4.45467, 5.66575, 6.42756, 6.67935, 5.66238, 6.42757, 2.22354, 5.66575, 7.71571, 4.45467, 5.66575, 8.99864, 6.6797, 5.66159, 8.99827, 2.22676, 5.66238, 10.28411, 4.4532, 5.66159, 11.56958, 6.6797, 5.66159, 2.57102, 1.48438, 3.5687, 3.85654, 3.71096, 3.5687, 5.14205, 5.93753, 3.5687, 5.14206, 1.48438, 3.5687, 6.42757, 3.71096, 3.5687, 7.71308, 5.93753, 3.5687, 7.71308, 1.48438, 3.5687, 8.9986, 3.71096, 3.5687, 10.28411, 5.93753, 3.5687, 1.28551, 0.74219, 1.46946, 2.57102, 2.96876, 1.46946, 3.85654, 5.19534, 1.46946, 3.85654, 0.74219, 1.46946, 5.14205, 2.96876, 1.46946, 6.42756, 5.19534, 1.46946, 6.42757, 0.74219, 1.46946, 7.71308, 2.96876, 1.46946, 8.9986, 5.19534, 1.46946, 2.57102, 1.48438, 12.95923]]}, "stress": {"__ndarray__": [[6], "float64", [0.005407562367046618, 0.005407562367046618, 0.0015509775687272342, -0.0, 0.0, -0.0]]}, "unique_id": "78c95a96da2ff78c15819cba2959a75f", "user": "hecc"}, "ids": [1], "nextid": 2}