{"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": 20.636158962162654, "energy": -620.30503269, "forces": {"__ndarray__": [[84, 3], "float64", [0.003067, -0.000309, 0.000165, 0.003805, -0.003297, -0.001944, -0.000424, 0.002685, 0.000949, 0.000519, -0.001942, 0.001221, 0.000465, 0.000313, 0.000999, -0.000638, -0.004031, 0.001166, -0.002561, 0.002675, -0.000816, 0.00339, -0.004545, 0.001858, -0.003511, -0.000218, -0.002164, 7.3e-05, 0.004096, -0.001741, 0.001996, 0.004314, 0.001371, -0.003643, -0.001983, -0.00166, 0.001472, -0.004069, 0.002767, 0.000436, 0.001704, -0.001456, 0.002235, -0.003047, -0.00108, -0.003954, 0.000105, 0.002583, 0.000946, 0.003876, -0.000316, -0.001189, -0.000892, 0.002045, -0.000769, -0.002103, -0.003846, -0.000305, -0.000464, 0.000633, 0.00236, 9.3e-05, 0.004786, -0.000931, 0.001733, 0.002508, -0.000116, -0.000568, -0.001281, -0.006487, 1.3e-05, -0.001921, -0.002561, 0.000303, 0.000852, -0.000851, -0.001138, -0.000492, 0.00439, 0.004051, 0.005557, -8.1e-05, -0.001486, 0.001934, 0.002918, 0.001414, -3.5e-05, 0.00276, 0.00011, 0.003655, -0.001081, -0.00254, 0.001567, 0.00136, 0.000157, 0.000614, 0.000549, 0.001001, 0.003972, 0.005031, -0.001866, -0.001645, 0.007083, -0.002902, 0.006081, 0.003302, -0.002262, -0.001228, -0.000312, -0.002291, -0.006042, 0.001217, -0.001507, -0.008028, -0.003696, 0.004278, 0.00281, -0.003224, 0.000424, 0.004513, 0.002581, 0.00605, 0.008555, -0.004075, 0.003366, -0.0025, -0.002579, -0.006611, -0.009162, 0.00127, 0.001443, 0.002354, 0.001293, -0.000193, -0.007382, -0.004252, 0.006528, 0.008757, -0.007454, -0.000446, -0.00186, 0.000651, 0.003121, -0.004068, -0.001703, 0.000369, 0.002551, 0.002688, -0.003348, 0.0052, 0.000524, 0.000699, 0.002001, 0.000793, -0.008398, -0.005466, 0.00822, -0.004038, -0.003765, 0.00113, -0.002155, 0.004106, 0.001616, -0.003914, -0.003865, 0.000277, -0.006073, -0.000278, 0.002532, -0.00288, -0.001908, 0.001841, -0.00291, 4.4e-05, -0.002801, -0.000892, 0.004615, -0.006361, 0.005061, -0.003274, -0.003345, -0.004779, -0.001512, 0.00291, 0.002311, -0.001059, 0.001025, 0.000925, -0.002067, 0.005204, -0.000444, -0.001394, -0.002539, -0.001112, -0.001433, 0.005065, 0.003949, 0.001503, 4e-05, -0.001957, -0.001072, -0.001525, -0.001738, 0.001699, 0.007939, 0.005712, -0.000298, -0.00098, 0.001095, 0.002747, -0.002983, 0.00193, -0.001915, -0.003727, 0.00128, -0.000442, 0.000838, 0.004253, -0.001862, -0.000873, 0.006901, 0.001193, 7.9e-05, -0.00113, 0.000677, -0.000713, -0.002639, 0.001295, 0.001961, -0.001814, -0.001534, -0.006267, 0.000759, -0.004937, -0.00365, -0.001249, -0.001921, -0.000983, 0.002669, 0.001366, -7.4e-05, 0.007685, 0.00155, -0.007088, 0.004484, -0.002819, -0.002817, -0.002415, -0.00154, 0.003268, 0.000657, 0.00021]]}, "free_energy": -620.30503269, "key_value_pairs": {"perms_num": 6}, "mtime": 25.33641673392373, "numbers": {"__ndarray__": [[84], "int32", [1, 1, 1, 1, 1, 1, 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__": [[84, 3], "float64", [7.3313, 13.22344, 12.6925, 5.20761, 10.93475, 10.63849, 6.03818, 11.49049, 12.65539, 6.5624, 13.52258, 9.1773, 7.71235, 14.3593, 10.82368, 7.75922, 13.53557, 7.30825, 9.80687, 14.22996, 7.34457, 10.5957, 14.84813, 9.3608, 11.37144, 11.20563, 14.57603, 6.59034, 6.46625, 9.19601, 8.43035, 9.06831, 5.42459, 7.53634, 5.77093, 11.01175, 11.23002, 8.96311, 14.73295, 7.72733, 6.47793, 7.28994, 10.60574, 8.50881, 5.26804, 14.41321, 12.15113, 10.80226, 9.6927, 5.15166, 10.81843, 14.05227, 11.07389, 12.70847, 12.69052, 7.84817, 13.59192, 9.71371, 5.64096, 7.58443, 11.21632, 6.7763, 6.40917, 14.78331, 11.03454, 8.98738, 14.23376, 8.92543, 12.41526, 14.70368, 8.79324, 9.18487, 7.81975, 12.51756, 12.00439, 6.30005, 10.7535, 10.62432, 6.889, 11.23192, 12.00745, 7.41457, 12.83983, 9.34247, 8.09967, 13.33849, 10.65835, 6.88874, 11.42446, 9.41692, 9.60786, 13.40232, 10.58401, 8.27993, 12.85274, 7.99598, 9.21073, 12.24341, 12.54559, 7.56602, 9.9831, 12.55463, 7.19704, 10.7222, 8.29083, 6.58404, 9.24098, 10.58234, 10.18038, 12.89031, 11.70957, 8.11095, 11.44495, 7.45443, 7.24255, 8.83258, 11.80478, 8.77161, 9.99564, 13.27174, 7.21869, 9.27923, 8.25371, 9.58818, 11.18933, 13.31627, 9.78985, 13.34098, 7.99255, 10.42874, 13.75344, 9.37558, 6.87908, 8.55667, 9.44531, 8.99648, 10.76026, 6.68293, 11.54451, 12.42107, 11.74486, 8.0562, 7.69002, 11.82723, 11.05355, 10.80873, 13.59231, 11.77716, 13.01335, 9.41666, 10.76788, 12.31036, 7.44404, 9.6138, 8.86501, 13.31887, 8.08727, 8.57659, 7.47379, 7.43861, 7.14875, 9.35421, 10.38442, 11.16794, 6.72597, 11.94489, 11.37884, 12.52579, 8.90556, 9.24841, 6.40846, 12.33601, 12.5202, 10.55313, 9.26068, 7.73853, 12.56062, 8.10923, 6.65959, 10.70762, 11.0461, 9.23321, 13.68247, 11.96198, 12.26158, 8.19385, 8.25575, 7.16112, 7.97804, 10.40601, 8.76812, 6.31841, 13.50271, 11.55406, 10.64401, 11.19904, 10.01662, 6.67986, 9.63128, 6.2463, 10.66208, 13.23895, 10.78151, 12.02104, 10.27168, 6.98562, 11.85077, 12.14157, 8.44398, 12.84754, 12.79725, 11.13466, 8.17135, 9.73879, 6.66192, 8.0044, 10.8184, 7.48188, 7.15361, 13.76065, 10.76545, 9.2915, 13.25473, 9.21743, 11.99597, 11.53912, 7.47733, 11.84457, 12.37876, 10.00397, 7.43872, 10.34519, 6.5977, 9.38853, 12.78128, 8.81015, 8.15064, 13.12629, 8.62133, 10.61313, 11.60753, 7.1101, 9.39867, 12.24984, 7.57821, 10.60356, 11.92241, 7.75664, 8.15745, 13.68153, 9.19076, 9.33954]]}, "stress": {"__ndarray__": [[6], "float64", [9.184380678737215e-05, 0.00010230457608235248, 0.00012230237132168244, -6.834452492842168e-06, 6.491169490918587e-07, -1.373132007694317e-06]]}, "unique_id": "9fa1ae37837f63e1f8cb3718622a27ff", "user": "mse-gucc"}, "ids": [1], "nextid": 2}