{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.602644179745603, "energy": -595.78784019, "forces": {"__ndarray__": [[78, 3], "float64", [0.002027, -0.000609, -0.002467, 0.003618, -0.001835, -0.002548, 0.004703, -0.004683, 0.001513, 0.002475, -0.002571, 0.003595, 0.003586, -0.004612, 0.001549, 0.000559, -0.00272, -0.000947, 0.000106, 0.003338, 0.000796, -0.000642, 0.002458, 0.001733, -0.00382, -0.000831, 0.003527, 0.000847, -0.001804, 0.003762, -0.000607, 0.006059, -0.003221, -0.003008, -0.004356, 0.004053, 0.001468, 0.000792, -0.003559, 0.000949, 0.001808, 3.7e-05, 0.001378, 0.005431, -0.002097, -0.002108, 0.000401, -0.001804, 0.000247, -0.000636, -0.000321, -0.00743, -0.002635, -0.000124, -0.001984, -0.002608, -0.000724, 0.00147, -0.000535, 0.001402, 0.00236, -0.002732, 0.001681, 0.00104, -0.002797, 0.001823, 0.000295, 0.001232, 0.002428, 0.002182, 3.4e-05, -0.000933, 0.001104, 0.000467, 0.001585, 0.003385, 0.000203, -0.000576, -0.001298, -0.00331, 0.004211, -0.001747, -0.000237, -0.00075, -0.001183, -0.000318, 0.003948, 0.003051, -0.000913, 0.004034, -0.000747, 0.000107, 0.000237, 9.9e-05, 0.003248, -2.6e-05, -0.00255, -0.005046, 0.000997, 0.00121, -0.003308, -0.001266, -0.002854, 0.000719, -0.001668, 0.000685, -0.002795, 0.001532, 0.002936, 0.006309, -0.004171, 0.00032, -0.000521, 0.001794, 0.001237, -0.000429, -0.000502, 0.002222, 0.003134, -0.000555, -0.000579, -0.000899, 0.003775, 0.000717, -0.003097, -0.002275, -0.002383, 0.001452, -0.000691, 0.000602, -0.003146, -0.000295, -0.003012, 0.00615, -0.00313, 0.002163, -0.001357, 0.000745, -0.004375, 0.001072, -0.001019, 0.001532, -0.001029, -0.001412, -0.00052, 0.00329, -0.000447, -0.000783, -0.000282, 0.003518, -0.000951, 0.002995, 0.0014, 0.001172, -2e-05, 0.001425, 0.000357, 0.00085, 0.002692, 0.004193, -0.001806, -0.003814, -0.000228, -0.002244, 0.002622, -0.002833, 0.001218, 0.00017, 0.000682, 0.000864, -0.002528, -0.003186, 0.00198, -9e-05, 0.003077, 0.001078, -0.001635, 0.000164, 0.003901, 0.002846, 0.001019, 0.001162, -0.001551, -4e-05, -0.001586, 0.002871, -0.000778, -0.001481, -1.3e-05, -0.001317, 0.00046, -0.001985, 0.001344, 0.00327, -0.000425, -0.003241, -0.001336, -0.000189, -0.002532, 0.001726, -0.003355, -0.003926, 0.004077, 0.000465, -0.001542, -0.000645, -0.001707, -0.003182, 0.00039, 0.002276, 0.001901, 0.001175, -0.002118, -0.000789, -0.002185, -0.003028, 0.000857, 0.00165, -0.004314, -0.001896, 0.000941, -0.000734, 0.004217, -3.6e-05, -0.000828, -5.1e-05, -0.000888, -0.003016, 0.000745, -0.001568, -0.002795, -0.002178, 0.001004, 0.000609]]}, "free_energy": -595.78784019, "key_value_pairs": {"perms_num": 1}, "mtime": 25.180183104724563, "numbers": {"__ndarray__": [[78], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[78, 3], "float64", [7.21768, 13.34329, 12.41896, 5.18867, 10.94555, 10.70687, 6.09341, 11.5098, 12.69176, 6.76964, 13.62347, 9.21622, 9.09021, 13.20521, 13.66458, 8.24726, 9.99473, 14.59348, 6.66418, 6.40813, 9.28922, 8.5822, 8.97446, 5.40654, 13.15999, 13.7203, 10.84505, 12.77921, 13.16474, 7.46409, 7.73133, 6.4854, 7.30574, 14.48784, 11.90647, 10.99858, 9.51404, 5.17112, 10.78037, 9.71661, 5.661, 7.57977, 11.15224, 6.87268, 6.33511, 14.75152, 11.0971, 9.00527, 14.10654, 9.07383, 12.53881, 14.74442, 8.84953, 9.15852, 7.83966, 12.54103, 11.98438, 6.28061, 10.78646, 10.6305, 6.92749, 11.25412, 12.01491, 7.50366, 12.79913, 9.34815, 8.29906, 12.99531, 10.60998, 6.80988, 11.44076, 9.38327, 9.61414, 13.36657, 10.6014, 8.42482, 12.64116, 8.13135, 9.19795, 12.49369, 12.82473, 7.58601, 9.98731, 12.53552, 7.0963, 10.73917, 8.24573, 6.59274, 9.28524, 10.56775, 10.25895, 12.99795, 11.8382, 8.06406, 11.46294, 7.42129, 7.26908, 8.89292, 11.78075, 8.67884, 9.97027, 13.56952, 7.14164, 9.29183, 8.21726, 9.6239, 11.14619, 13.34117, 9.76703, 13.00491, 8.14312, 10.41561, 13.39242, 9.39545, 6.82349, 8.57671, 9.4292, 8.97753, 10.76685, 6.63669, 11.55902, 12.59724, 11.80703, 8.08472, 7.69641, 11.75123, 10.91515, 10.70307, 13.27255, 11.73586, 13.03912, 9.38515, 10.73853, 12.32616, 7.35658, 9.62073, 8.77642, 13.36353, 8.04346, 8.59296, 7.46483, 7.45343, 7.1791, 9.36665, 10.33787, 11.17986, 6.67819, 11.92865, 11.38278, 12.49271, 8.9177, 9.24793, 6.43034, 12.53237, 12.83205, 10.64435, 9.29203, 7.67728, 12.57706, 8.26601, 6.96111, 10.61361, 10.96398, 9.2418, 13.32166, 12.11437, 12.46947, 8.02097, 8.25491, 7.18148, 7.98439, 10.37389, 8.85181, 6.65803, 13.49053, 11.55334, 10.6825, 11.15783, 9.96907, 6.72651, 9.62572, 6.26922, 10.64945, 12.90755, 10.71777, 11.80933, 10.27697, 6.93593, 11.86787, 11.96302, 8.55025, 12.64492, 12.77605, 11.12922, 8.19338, 9.74941, 6.67529, 8.01483, 10.82118, 7.51152, 7.17499, 13.73739, 10.79558, 9.32115, 13.15985, 9.24439, 11.9821, 11.57728, 7.43019, 11.85771, 12.37632, 10.01599, 7.50847, 10.38827, 6.57628, 9.38925, 12.79041, 8.81634, 8.19499, 13.19062, 8.56203, 10.61769, 11.67067, 7.04886, 9.39849, 12.332, 7.4989, 10.6061, 11.9757, 7.72693, 8.16221, 13.71405, 9.19829, 9.3591]]}, "stress": {"__ndarray__": [[6], "float64", [9.747364801891885e-05, 8.887284844345171e-05, 7.01295965384243e-05, -5.954399706092628e-06, -3.420347000984025e-06, -1.9635787710028733e-05]]}, "unique_id": "a4347a0d12a45c0ad413795f175de575", "user": "mse-gucc"}, "ids": [1], "nextid": 2}