{"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": 23.77145501778158, "energy": -194.53969485, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, 0.001707, -0.004673, -0.00012, -0.000666, -0.009058, -0.000461, -0.00264, 0.002519, 0.0, -0.00233, -0.008582, 0.0, -0.000295, 0.000714, 0.000461, -0.00264, 0.002519, -0.001457, -0.000325, 0.004998, 0.00012, -0.000666, -0.009058, 0.0, -0.000539, -0.00977, 0.001457, -0.000325, 0.004998, 0.0, -0.003397, 0.001417, -0.000544, 0.003519, -0.00287, -0.000799, -0.00153, 0.001686, 0.002236, -0.001314, -0.004388, -0.0, 0.002191, 0.000179, 0.000799, -0.00153, 0.001686, -0.002236, -0.001314, -0.004388, 0.000544, 0.003519, -0.00287, -0.0, 0.00345, 0.002966, 0.002446, 7.2e-05, 0.002869, -0.0, 0.000608, 0.007114, 0.001536, 0.001578, -7e-06, -0.002446, 7.2e-05, 0.002869, -0.000544, 0.000483, 0.001051, -0.0, 0.001433, -0.001409, 0.0, -0.002414, -0.005033, 0.000544, 0.000483, 0.001051, -0.001536, 0.001578, -7e-06, -0.001893, 0.00057, 0.00199, -0.000219, -0.001047, -0.000283, -0.0, 0.00127, 0.001408, 0.0, -0.001301, 0.000104, 0.000219, -0.001047, -0.000283, 0.001105, 0.000562, 0.004968, 0.001893, 0.00057, 0.00199, -0.0, 0.000669, 0.001648, -0.001105, 0.000562, 0.004968, 0.0, -0.000953, -0.072691, 0.003531, 0.006449, -0.057853, 0.000272, -0.007905, -0.069506, 0.006298, -0.002687, -0.072326, -0.0, 0.006587, -0.055951, -0.000272, -0.007905, -0.069506, -0.006298, -0.002687, -0.072326, -0.003531, 0.006449, -0.057853, -0.0, 0.002552, -0.093983, 0.013542, 0.012131, 0.069046, 0.0, -0.012422, 0.078561, -0.002432, -0.005829, 0.067359, -0.013542, 0.012131, 0.069046, -0.010573, -0.003094, 0.072099, -0.0, 0.005077, 0.070918, -0.0, 0.001455, 0.062476, 0.010573, -0.003094, 0.072099, 0.002432, -0.005829, 0.067359]]}, "free_energy": -194.73128384, "key_value_pairs": {"str_E": -194.53969, "slab_E": -192.84492, "atom_E": -0.00394, "ads_E": -1.6908300000000054, "distance": 1.99114, "Dipole_val": -2.57655, "plane_index": 111, "ads_site": "1b"}, "magmom": 6e-07, "mtime": 24.98239051599554, "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", [2.57103, 2.22901, 14.00607, 3.90613, 2.22531, 11.87996, 5.1442, 4.46179, 11.97114, 2.57102, 0.0365, 12.01493, 6.42757, 2.22275, 11.95501, 7.71094, 4.46179, 11.97114, 9.00218, 6.67343, 11.97427, 8.949, 2.22531, 11.87996, 2.57103, 4.41639, 12.01278, 3.85295, 6.67343, 11.97427, 2.57102, 1.48694, 9.82549, 3.85394, 3.7175, 9.85775, 5.1489, 5.94785, 9.89172, 5.1486, 1.47268, 9.846, 6.42757, 3.70945, 9.88069, 7.70623, 5.94785, 9.89172, 7.70654, 1.47268, 9.846, 9.00119, 3.7175, 9.85775, 10.28411, 5.92539, 9.89445, 1.28406, 0.73871, 7.75653, 2.57102, 2.9738, 7.74955, 3.85701, 5.19886, 7.78176, 3.85798, 0.73871, 7.75653, 5.14264, 2.96848, 7.76842, 6.42756, 5.19702, 7.78781, 6.42757, 0.73633, 7.76951, 7.71249, 2.96848, 7.76842, 8.99813, 5.19886, 7.78176, 3.85708, 2.22675, 5.65729, 5.14268, 4.45484, 5.66994, 6.42756, 6.67714, 5.66134, 6.42757, 2.22618, 5.66426, 7.71245, 4.45484, 5.66994, 9.00015, 6.67756, 5.66146, 8.99804, 2.22675, 5.65729, 10.28411, 4.45686, 5.66251, 11.56806, 6.67756, 5.66146, 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", [0.006990827262482047, 0.00761496569205212, 0.001321364931004241, 1.1964972994318206e-05, -0.0, -0.0]]}, "unique_id": "f4313c01d93200460b8f612b3c1e3381", "user": "hecc"}, "ids": [1], "nextid": 2}