{"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": 23.77145497315938, "energy": -199.46967671, "forces": {"__ndarray__": [[55, 3], "float64", [-0.001307, -0.000754, -0.002212, -0.0, 0.001509, -0.002212, -0.007432, 0.004291, 0.002395, 0.001307, -0.000754, -0.002212, 0.003453, 0.001993, 0.003545, 0.0, -0.003987, 0.003545, 0.0, -0.008582, 0.002395, -0.003453, 0.001993, 0.003545, 0.007432, 0.004291, 0.002395, -0.003461, -0.001998, 0.002532, 0.002092, -0.001208, -0.007166, -0.0, 0.003996, 0.002532, -0.0, 0.002416, -0.007166, -0.002092, -0.001208, -0.007166, -0.000836, 0.000483, -0.008386, 0.003461, -0.001998, 0.002532, 0.0, -0.000965, -0.008386, 0.000836, 0.000483, -0.008386, -0.0, 0.0, -0.000189, 0.001237, 0.000669, 0.001418, 3.9e-05, -0.001405, 0.001418, 0.001197, 0.000736, 0.001418, -0.0, 0.0, -0.003712, -3.9e-05, -0.001405, 0.001418, -0.001197, 0.000736, 0.001418, -0.001237, 0.000669, 0.001418, 0.0, 0.0, 0.0066, -0.001709, -0.000987, 0.000678, -0.0, 0.001973, 0.000678, -0.000119, 6.9e-05, -0.006515, 0.001709, -0.000987, 0.000678, 0.005525, 0.00319, -0.004393, 0.0, -0.006379, -0.004393, 0.0, -0.000137, -0.006515, -0.005525, 0.00319, -0.004393, 0.000119, 6.9e-05, -0.006515, -0.004682, -0.002703, -0.060978, -0.014561, 0.008407, -0.066666, -0.0, 0.005406, -0.060978, 0.0, -0.016814, -0.066666, 0.014561, 0.008407, -0.066666, -0.011825, 0.006827, -0.058897, 0.004682, -0.002703, -0.060978, 0.0, -0.013654, -0.058897, 0.011825, 0.006827, -0.058897, -0.0, 0.0, 0.057377, -0.006441, 0.002805, 0.071551, -0.00565, 0.004175, 0.071551, -0.000791, -0.00698, 0.071551, -0.0, 0.0, 0.084176, 0.00565, 0.004175, 0.071551, 0.000791, -0.00698, 0.071551, 0.006441, 0.002805, 0.071551, -0.0, -0.0, 0.048633, -0.0, 0.0, -0.012513]]}, "free_energy": -199.67538733, "key_value_pairs": {"str_E": -199.46968, "slab_E": -192.84492, "atom_E": -1.53, "ads_E": -5.094760000000009, "distance": 1.07377, "Dipole_val": 0.778539, "plane_index": 111, "ads_site": "2h"}, "magmom": -9e-06, "mtime": 25.14935626943059, "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [3.88357, 2.24218, 11.90987, 5.14205, 4.42193, 11.90987, 6.49672, 6.6398, 12.03296, 6.40053, 2.24218, 11.90987, 7.71683, 4.45531, 11.9089, 8.9986, 6.6754, 11.9089, 8.99859, 2.30643, 12.03296, 10.28037, 4.45531, 11.9089, 11.50046, 6.6398, 12.03296, 2.56328, 1.47991, 9.87057, 3.85269, 3.71319, 9.84614, 5.14205, 5.94647, 9.87057, 5.14206, 1.47993, 9.84614, 6.43143, 3.71319, 9.84614, 7.69125, 5.95014, 9.87374, 7.72082, 1.47991, 9.87057, 8.9986, 3.68575, 9.87374, 10.30594, 5.95014, 9.87374, 1.28551, 0.74219, 7.76312, 2.57043, 2.96787, 7.76667, 3.85701, 5.1963, 7.76667, 3.85547, 0.74212, 7.76667, 5.14205, 2.96876, 7.75867, 6.42709, 5.1963, 7.76667, 6.42864, 0.74212, 7.76667, 7.71368, 2.96787, 7.76667, 8.9986, 5.19534, 7.79334, 3.85566, 2.22607, 5.66067, 5.14205, 4.45416, 5.66067, 6.42945, 6.67864, 5.66473, 6.42844, 2.22607, 5.66067, 7.71479, 4.45414, 5.66634, 8.9986, 6.67775, 5.66634, 8.99859, 2.22875, 5.66473, 10.2824, 4.45414, 5.66634, 11.56773, 6.67864, 5.66473, 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, 1.28551, 0.74219, 13.10673]]}, "stress": {"__ndarray__": [[6], "float64", [0.005295764455583798, 0.005295764455583798, 0.0014900854056951172, 0.0, 0.0, -0.0]]}, "unique_id": "ba17f0682b245bf2e1c697dd1b843a04", "user": "hecc"}, "ids": [1], "nextid": 2}