{"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": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454997428254, "energy": -194.55634073, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, -0.0, -0.005455, 0.001766, 0.001019, -0.004214, 0.000319, -0.000184, -0.00012, 0.0, -0.002039, -0.004214, -0.0, 0.000368, -0.00012, -0.000319, -0.000184, -0.00012, -0.001804, 0.001042, -0.000162, -0.001766, 0.001019, -0.004214, 0.0, -0.002083, -0.000162, 0.001804, 0.001042, -0.000162, -0.0, -0.0, 0.003244, -0.000287, 0.000978, -0.00124, -0.00099, -0.00024, -0.00124, 0.000703, -0.000738, -0.00124, -0.0, -0.0, -0.002113, 0.00099, -0.00024, -0.00124, -0.000703, -0.000738, -0.00124, 0.000287, 0.000978, -0.00124, 0.0, -0.0, 0.000726, 0.001015, 0.000586, 0.002417, 0.0, -0.001172, 0.002417, 0.00042, -0.000242, -0.002472, -0.001015, 0.000586, 0.002417, -0.000871, -0.000503, -0.000931, -0.0, 0.001005, -0.000931, -0.0, 0.000485, -0.002472, 0.000871, -0.000503, -0.000931, -0.00042, -0.000242, -0.002472, -0.000922, -0.000532, 0.001831, -0.000166, 9.6e-05, -0.000557, -0.0, 0.001065, 0.001831, 0.0, -0.000192, -0.000557, 0.000166, 9.6e-05, -0.000557, 0.001292, -0.000746, 0.002771, 0.000922, -0.000532, 0.001831, -0.0, 0.001492, 0.002771, -0.001292, -0.000746, 0.002771, 0.0, -0.0, -0.075977, 0.003973, 0.006462, -0.064432, -0.00361, -0.006672, -0.064432, 0.007583, 0.000209, -0.064432, -0.0, -0.0, -0.053108, 0.00361, -0.006672, -0.064432, -0.007583, 0.000209, -0.064432, -0.003973, 0.006462, -0.064432, 0.0, -0.0, -0.098256, 0.01682, 0.009711, 0.071815, 0.0, -0.019422, 0.071815, 0.000468, -0.00027, 0.06552, -0.01682, 0.009711, 0.071815, -0.008338, -0.004814, 0.072425, -0.0, 0.009628, 0.072425, -0.0, 0.00054, 0.06552, 0.008338, -0.004814, 0.072425, -0.000468, -0.00027, 0.06552]]}, "free_energy": -194.74807122, "key_value_pairs": {"str_E": -194.55634, "slab_E": -192.84492, "atom_E": -0.0039355698, "ads_E": -1.7074844302000038, "distance": 2.02478, "Dipole_val": -2.59467, "plane_index": 111, "ads_site": "3h"}, "magmom": -1.4e-06, "mtime": 24.98234358745786, "numbers": {"__ndarray__": [[55], "int32", [12, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [2.57102, 1.48438, 14.01345, 3.87658, 2.23815, 11.92269, 5.14047, 4.45407, 11.9603, 6.42756, 6.65658, 11.92269, 6.42757, 2.22474, 11.9603, 7.71467, 4.45407, 11.9603, 5.13252, 0.00551, 11.98867, 8.97855, 2.23815, 11.92269, 2.57103, 4.44214, 11.98867, 0.00954, 0.00551, 11.98867, 2.57102, 1.48438, 9.82232, 3.85074, 3.71248, 9.86535, 5.13783, 5.94179, 9.86535, 5.14048, 1.4786, 9.86535, 6.42757, 3.71096, 9.87651, 7.7173, 5.94179, 9.86535, 7.71466, 1.4786, 9.86535, 9.00439, 3.71248, 9.86535, 10.28411, 5.93753, 9.90022, 1.28187, 0.74009, 7.75303, 2.57102, 2.97297, 7.75303, 3.85376, 5.19695, 7.7805, 3.86018, 0.74009, 7.75303, 5.14118, 2.96826, 7.7743, 6.42756, 5.19635, 7.7743, 6.42757, 0.73898, 7.7805, 7.71395, 2.96826, 7.7743, 9.00138, 5.19695, 7.7805, 3.85735, 2.22704, 5.65813, 5.1415, 4.45347, 5.66868, 6.42756, 6.67879, 5.65813, 6.42757, 2.22593, 5.66868, 7.71364, 4.45347, 5.66868, 9.00169, 6.67794, 5.66243, 8.99778, 2.22704, 5.65813, 10.28411, 4.45672, 5.66243, 11.56653, 6.67794, 5.66243, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.007242609740620177, 0.007242609740620177, 0.001329541307959148, 0.0, 0.0, -0.0]]}, "unique_id": "50662e037eb59670e61944b2c18ad0a0", "user": "hecc"}, "ids": [1], "nextid": 2}