{"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": 23.771454994776697, "energy": -197.47400802, "forces": {"__ndarray__": [[55, 3], "float64", [0.004331, 0.0025, 0.004306, -0.000267, 0.000154, -0.007364, 0.0, -0.005001, 0.004306, 0.0, -0.000309, -0.007364, 0.000267, 0.000154, -0.007364, -0.001397, 0.000807, -0.00305, -0.004331, 0.0025, 0.004306, 0.0, -0.001613, -0.00305, 0.001397, 0.000807, -0.00305, 0.0, -0.0, 0.001017, 0.001643, -0.00237, -0.001971, 0.002874, -0.000237, -0.001971, -0.001231, 0.002608, -0.001971, 0.0, -0.0, -0.009526, -0.002874, -0.000237, -0.001971, 0.001231, 0.002608, -0.001971, -0.001643, -0.00237, -0.001971, -0.0, -0.0, -0.004906, -0.002638, -0.001523, 0.002529, -0.0, 0.003046, 0.002529, 0.001322, -0.000763, -0.000797, 0.002638, -0.001523, 0.002529, 0.000492, 0.000284, -0.00628, 0.0, -0.000568, -0.00628, -0.0, 0.001527, -0.000797, -0.000492, 0.000284, -0.00628, -0.001322, -0.000763, -0.000797, -0.001677, -0.000968, 0.0065, -0.00254, 0.001467, -0.005804, -0.0, 0.001936, 0.0065, 0.0, -0.002933, -0.005804, 0.00254, 0.001467, -0.005804, 0.000841, -0.000485, 0.002466, 0.001677, -0.000968, 0.0065, -0.0, 0.000971, 0.002466, -0.000841, -0.000485, 0.002466, -0.0, -0.0, -0.044492, -0.009538, 0.003161, -0.059633, -0.007506, 0.006679, -0.059633, -0.002032, -0.00984, -0.059633, 0.0, -0.0, -0.079692, 0.007506, 0.006679, -0.059633, 0.002032, -0.00984, -0.059633, 0.009538, 0.003161, -0.059633, -0.0, -0.0, -0.066553, 0.001266, 0.000731, 0.06185, 0.0, -0.001462, 0.06185, 0.004535, -0.002619, 0.065188, -0.001266, 0.000731, 0.06185, -0.003374, -0.001948, 0.069505, -0.0, 0.003895, 0.069505, -0.0, 0.005237, 0.065188, 0.003374, -0.001948, 0.069505, -0.004535, -0.002619, 0.065188, -0.0, -0.0, 0.006622]]}, "free_energy": -197.69556469, "key_value_pairs": {"str_E": -197.47401, "slab_E": -192.84492, "atom_E": -0.42381475, "ads_E": -4.205275249999991, "distance": 1.43956, "Dipole_val": 0.746753, "plane_index": 111, "ads_site": "3h"}, "magmom": 2e-07, "mtime": 24.87277120232901, "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [3.9041, 2.25404, 11.98102, 5.14424, 4.45189, 11.93126, 6.42756, 6.6248, 11.98102, 6.42757, 2.2291, 11.93126, 7.71089, 4.45189, 11.93126, 9.02197, 6.66623, 11.91557, 8.95103, 2.25404, 11.98102, 10.28411, 4.48014, 11.91557, 11.54625, 6.66623, 11.91557, 2.57102, 1.48438, 9.8834, 3.85476, 3.69772, 9.87203, 5.15263, 5.9457, 9.87203, 5.1297, 1.48946, 9.87203, 6.42757, 3.71096, 9.84742, 7.7025, 5.9457, 9.87203, 7.72544, 1.48946, 9.87203, 9.00038, 3.69772, 9.87203, 10.28411, 5.93753, 9.83644, 1.28746, 0.74332, 7.76779, 2.57102, 2.96651, 7.76779, 3.86264, 5.19182, 7.77492, 3.85459, 0.74332, 7.76779, 5.1407, 2.96799, 7.76764, 6.42756, 5.1969, 7.76764, 6.42757, 0.74923, 7.77492, 7.71443, 2.96799, 7.76764, 8.9925, 5.19182, 7.77492, 3.85687, 2.22677, 5.66169, 5.14325, 4.45246, 5.66281, 6.42756, 6.67934, 5.66169, 6.42757, 2.22795, 5.66281, 7.71189, 4.45246, 5.66281, 8.99997, 6.67893, 5.66695, 8.99826, 2.22677, 5.66169, 10.28411, 4.45474, 5.66695, 11.56825, 6.67893, 5.66695, 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, 13.42058]]}, "stress": {"__ndarray__": [[6], "float64", [0.005987623259169705, 0.005987623259169705, 0.0014722097235585878, -0.0, 0.0, -0.0]]}, "unique_id": "d31435e5b0180d359dcbbbb987799deb", "user": "hecc"}, "ids": [1], "nextid": 2}