{"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": 20.636175179472946, "energy": -592.30972719, "forces": {"__ndarray__": [[78, 3], "float64", [0.000958, 0.002884, -0.000291, -0.000529, 0.00071, 0.000681, 0.003104, -0.001227, -0.000346, 0.002742, -8.9e-05, -0.000479, -0.001918, -0.002107, -0.001772, 0.002566, 0.000751, -0.002299, 0.00049, -0.000238, 0.000726, 0.001684, -7.7e-05, 0.000331, 0.000679, 0.000889, -0.000915, -0.00049, 0.000238, -0.000726, -0.000679, -0.000889, 0.000915, -0.001684, 7.7e-05, -0.000331, -0.002742, 8.9e-05, 0.000479, -0.002566, -0.000751, 0.002299, 0.001918, 0.002107, 0.001772, -0.003104, 0.001227, 0.000346, -0.000958, -0.002884, 0.000291, 0.000529, -0.00071, -0.000681, -0.001902, -0.001697, -0.000333, 0.001578, 0.001466, 0.000997, 0.001055, 0.001376, -0.001497, 0.002353, 0.002106, 0.001028, -0.007099, -0.002784, -0.000908, -4.9e-05, 0.002172, 0.003813, 0.003563, 0.004624, -0.002438, -0.006129, 0.000944, 0.003132, 0.000186, 0.001381, -0.000513, -0.00373, 0.00437, -0.004236, -0.004128, -0.000802, -0.002885, 0.001829, 0.001499, 0.004681, -0.000778, 0.005281, -0.001391, -0.003351, -0.000371, -0.001953, -0.00098, 0.002952, 0.004235, -0.001161, 0.001638, 0.001188, -0.002764, 0.000526, 0.002133, -0.003712, -0.001621, 0.002309, 0.002913, 0.002937, -0.000122, 0.001521, -0.004015, 0.002174, -0.001383, -0.002533, -0.006451, 0.003193, 0.001027, 0.000575, 0.00012, -0.002871, 0.00256, -0.004289, -0.000446, -0.003318, -0.001778, 0.003117, 0.002056, 0.008752, 0.000153, 0.001012, 0.000502, -0.003145, -0.001568, 0.000689, -0.003154, 0.000926, 0.000754, -0.001541, -0.002822, -0.001328, 0.003746, 0.008189, -0.000689, 0.003154, -0.000926, -0.000754, 0.001541, 0.002822, 0.001778, -0.003117, -0.002056, 0.001328, -0.003746, -0.008189, -0.000502, 0.003145, 0.001568, -0.008752, -0.000153, -0.001012, -0.003193, -0.001027, -0.000575, 0.004289, 0.000446, 0.003318, -0.00012, 0.002871, -0.00256, 0.003712, 0.001621, -0.002309, 0.001383, 0.002533, 0.006451, 0.001161, -0.001638, -0.001188, -0.001521, 0.004015, -0.002174, 0.002764, -0.000526, -0.002133, -0.002913, -0.002937, 0.000122, 0.003351, 0.000371, 0.001953, 0.00098, -0.002952, -0.004235, 0.000778, -0.005281, 0.001391, -0.000186, -0.001381, 0.000513, -0.001829, -0.001499, -0.004681, 0.004128, 0.000802, 0.002885, 0.006129, -0.000944, -0.003132, 0.00373, -0.00437, 0.004236, -0.003563, -0.004624, 0.002438, -0.001055, -0.001376, 0.001497, 4.9e-05, -0.002172, -0.003813, 0.007099, 0.002784, 0.000908, -0.002353, -0.002106, -0.001028, 0.001902, 0.001697, 0.000333, -0.001578, -0.001466, -0.000997]]}, "free_energy": -592.53199464, "key_value_pairs": {"perms_num": 2}, "mtime": 25.585535801209836, "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", [7.27273, 13.24866, 12.53108, 5.24255, 10.99088, 10.87415, 6.71889, 13.58913, 9.13364, 8.23068, 10.01256, 14.57913, 5.88925, 9.09961, 7.47287, 10.46656, 14.82498, 9.22617, 8.62247, 10.97415, 5.41542, 12.18977, 13.58416, 12.49805, 7.28583, 6.82739, 12.53563, 11.37753, 9.02585, 14.58458, 12.71417, 13.17261, 7.46437, 7.81023, 6.41584, 7.50195, 11.76932, 9.98744, 5.42087, 9.53344, 5.17502, 10.77383, 14.11075, 10.90039, 12.52713, 13.28111, 6.41087, 10.86636, 12.72727, 6.75134, 7.46892, 14.75745, 9.00912, 9.12585, 7.8723, 12.49674, 11.97218, 6.31069, 10.77489, 10.65089, 7.20007, 11.1693, 11.83381, 7.47249, 12.79858, 9.34495, 8.2625, 13.0332, 10.59191, 6.80871, 11.41973, 9.39856, 9.59323, 13.38971, 10.5973, 8.42539, 12.61246, 8.16331, 9.25106, 12.30708, 12.6067, 7.60321, 10.03491, 12.50347, 7.1004, 10.72415, 8.2456, 6.56753, 9.26871, 10.5878, 10.20495, 13.00242, 11.82914, 8.044, 11.44955, 7.45596, 7.18996, 8.86728, 11.79161, 8.67563, 10.0094, 13.56316, 6.82571, 9.25461, 8.0463, 9.62239, 11.18519, 13.32856, 9.74568, 13.02917, 8.16259, 10.38766, 13.72694, 9.36041, 6.80172, 8.5732, 9.41356, 8.94363, 10.77533, 6.46124, 11.68146, 12.76037, 11.95115, 7.88851, 7.54712, 11.93953, 10.99569, 10.72639, 13.26228, 11.74728, 13.03919, 9.42003, 10.73086, 12.25056, 7.43925, 9.60115, 8.82037, 13.3277, 8.03396, 8.5884, 7.39625, 7.70334, 7.43888, 9.43301, 10.39885, 11.17963, 6.6723, 11.96604, 11.4116, 12.60375, 9.00431, 9.27361, 6.73772, 12.29666, 12.56112, 10.56699, 9.26914, 7.74944, 12.56075, 8.25272, 6.96081, 10.57997, 11.05637, 9.22467, 13.53876, 12.11149, 12.45288, 8.06047, 8.31854, 7.23963, 8.04885, 10.37761, 8.81481, 6.67144, 13.19828, 11.4268, 10.58644, 11.32437, 9.9906, 6.43684, 9.61234, 6.27306, 10.63959, 13.17429, 10.74539, 11.9537, 10.25432, 6.97083, 11.83741, 11.956, 8.55045, 12.54404, 12.81004, 11.13272, 8.20839, 9.79505, 6.99758, 8.17086, 10.74894, 7.69292, 7.3933, 13.43247, 10.73129, 9.4122, 12.8996, 9.27585, 11.7544, 11.57461, 7.38754, 11.83669, 12.39679, 9.96509, 7.49653, 10.40677, 6.61029, 9.4027, 12.79993, 8.8307, 8.16619, 13.19129, 8.58027, 10.60144, 11.7375, 6.9668, 9.40809, 12.52751, 7.20142, 10.65505, 12.1277, 7.50326, 8.02782, 13.68931, 9.22511, 9.34911]]}, "stress": {"__ndarray__": [[6], "float64", [5.496272936252797e-05, 7.01295965384243e-05, 6.629106842600608e-05, 1.2102286195087638e-05, 7.233909076898697e-06, 1.0735395696519204e-06]]}, "unique_id": "55c2f7d94c203ef07d8611a8390bfa66", "user": "mse-gucc"}, "ids": [1], "nextid": 2}