{"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": 20.635556389370443, "energy": -653.32599472, "forces": {"__ndarray__": [[96, 3], "float64", [-0.003434, 0.00354, 0.010486, -0.01574, 0.009572, -0.01007, -0.004711, 0.005719, -0.000571, 0.002533, -0.005441, -0.00372, -0.002903, 0.002697, 0.008442, -0.007307, -0.002608, -0.007533, -0.024131, -0.000316, 0.011437, 0.001395, -0.005135, -0.002662, -0.008516, -0.001532, -0.008977, 0.00103, -0.002515, -0.007848, 0.003339, 0.010278, 0.00323, -0.011524, -0.001806, -0.002206, -0.004207, -0.005808, -0.003127, 0.000488, -0.000561, -0.004585, 0.001995, 0.008251, 0.003739, 0.009316, 0.020999, -0.010203, -0.003489, -0.004519, 0.00518, 0.000803, 0.005176, 0.003662, 0.003489, 0.004519, -0.00518, -0.000803, -0.005176, -0.003662, -0.000488, 0.000561, 0.004585, -0.009316, -0.020999, 0.010203, -0.001995, -0.008251, -0.003739, 0.004207, 0.005808, 0.003127, -0.00103, 0.002515, 0.007848, 0.011524, 0.001806, 0.002206, -0.003339, -0.010278, -0.00323, 0.008516, 0.001532, 0.008977, -0.001395, 0.005135, 0.002662, -0.002533, 0.005441, 0.00372, 0.024131, 0.000316, -0.011437, 0.007307, 0.002608, 0.007533, 0.002903, -0.002697, -0.008442, 0.003434, -0.00354, -0.010486, 0.004711, -0.005719, 0.000571, 0.01574, -0.009572, 0.01007, -0.00294, 0.002281, -0.002656, 0.001854, 0.014989, 0.008017, 0.004418, 0.007327, 0.000402, -0.005117, 0.007226, 0.000789, 0.010631, -0.004043, 0.010634, -0.00644, -0.01137, -0.007868, -0.006944, -0.007518, -0.003148, 0.005754, -0.005028, -0.009941, -0.002767, -0.002132, 0.002816, 0.007111, -0.002936, 0.006325, 0.007635, -0.014057, 0.003608, -0.005335, 0.000649, 0.002381, 0.00686, 0.004611, -0.000413, 0.00726, -0.003334, -0.001144, 0.0012, 0.003261, 0.012571, -0.001014, -0.008792, 0.00541, -0.003688, -0.00465, 0.008065, -0.003993, 0.001134, 0.00364, -0.001576, 0.008922, 0.013257, -0.002799, -0.000592, 0.008687, 0.016854, -0.00581, -0.008244, 0.010409, 0.000959, 0.003013, 0.001037, 0.006067, 0.00146, -0.001036, -0.001565, -0.011867, 0.002935, -0.002348, 0.003442, 0.008049, -0.009786, 0.009896, 0.001396, 0.000588, -0.002577, 0.002745, 0.011473, -0.001881, -0.003237, -0.002771, -0.001885, -0.001304, -0.000488, 0.004075, -0.002745, -0.011473, 0.001881, 0.003237, 0.002771, 0.001885, -0.002935, 0.002348, -0.003442, 0.001304, 0.000488, -0.004075, -0.001396, -0.000588, 0.002577, -0.008049, 0.009786, -0.009896, -0.010409, -0.000959, -0.003013, 0.001036, 0.001565, 0.011867, -0.001037, -0.006067, -0.00146, 0.003993, -0.001134, -0.00364, -0.016854, 0.00581, 0.008244, 0.001014, 0.008792, -0.00541, 0.002799, 0.000592, -0.008687, 0.003688, 0.00465, -0.008065, 0.001576, -0.008922, -0.013257, -0.00726, 0.003334, 0.001144, -0.0012, -0.003261, -0.012571, -0.00686, -0.004611, 0.000413, 0.002767, 0.002132, -0.002816, 0.005335, -0.000649, -0.002381, -0.007635, 0.014057, -0.003608, -0.005754, 0.005028, 0.009941, -0.007111, 0.002936, -0.006325, 0.006944, 0.007518, 0.003148, -0.004418, -0.007327, -0.000402, 0.00644, 0.01137, 0.007868, -0.010631, 0.004043, -0.010634, 0.005117, -0.007226, -0.000789, 0.00294, -0.002281, 0.002656, -0.001854, -0.014989, -0.008017]]}, "free_energy": -653.32599472, "key_value_pairs": {"perms_num": 12}, "mtime": 25.04098066496902, "numbers": {"__ndarray__": [[96], "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, 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__": [[96, 3], "float64", [6.43968, 11.82594, 12.41555, 6.72541, 13.47999, 9.02439, 7.63587, 14.31013, 11.0042, 8.67666, 13.26883, 13.58941, 7.03901, 9.97971, 13.61624, 6.04982, 10.61391, 7.58185, 5.30458, 9.10732, 10.97246, 10.27638, 14.43013, 12.36625, 7.61955, 11.75593, 6.38126, 9.25736, 11.4814, 14.75089, 10.30489, 14.6306, 9.46631, 5.5565, 7.9016, 8.99213, 12.37729, 13.7485, 12.36694, 11.46828, 10.76393, 14.75099, 12.47459, 13.92427, 9.46645, 11.07289, 13.29484, 6.57014, 9.51687, 8.52022, 14.76916, 7.01154, 8.13215, 6.41003, 10.48313, 11.47978, 5.23084, 12.98846, 11.86785, 13.58997, 8.53172, 9.23607, 5.24901, 8.92711, 6.70516, 13.42986, 7.52541, 6.07573, 10.53355, 7.62271, 6.2515, 7.63306, 10.74264, 8.5186, 5.24911, 14.4435, 12.0984, 11.00787, 9.69511, 5.3694, 10.53369, 12.38045, 8.24407, 13.61874, 9.72362, 5.56987, 7.63375, 11.32334, 6.73117, 6.41059, 14.69542, 10.89268, 9.02754, 13.95018, 9.38609, 12.41815, 12.96099, 10.02029, 6.38376, 13.56032, 8.17406, 7.58445, 12.36413, 5.68987, 8.9958, 13.27459, 6.52001, 10.97561, 8.32527, 12.25245, 11.68453, 6.68242, 10.71001, 10.56194, 7.2137, 11.25154, 11.85891, 7.50152, 12.7654, 9.35934, 8.10476, 13.34786, 10.70406, 6.90047, 11.37458, 9.43617, 9.57927, 13.16224, 10.72715, 8.48244, 12.52563, 8.22638, 9.19783, 12.58544, 12.88772, 7.61632, 10.01191, 12.66507, 7.01316, 10.62452, 8.13916, 6.35222, 9.23054, 10.63807, 10.26617, 13.3606, 12.07109, 8.06696, 11.39117, 7.3329, 7.28719, 8.85, 11.77125, 9.04867, 10.02685, 13.13167, 7.32468, 9.16097, 8.3149, 9.61016, 11.31711, 13.71169, 9.74356, 12.93294, 8.22414, 10.33665, 13.51808, 9.47433, 6.50034, 8.40508, 9.2937, 9.2169, 10.53715, 6.86688, 11.75739, 12.87692, 12.07187, 8.06915, 7.77997, 11.77389, 11.08673, 10.83776, 13.71168, 11.79392, 13.04358, 9.47491, 10.80038, 12.45944, 7.24296, 9.59571, 8.76139, 13.68662, 7.83436, 8.37871, 7.11218, 7.80297, 7.68911, 9.27161, 10.40429, 11.23861, 6.31338, 12.16564, 11.62129, 12.88782, 8.91327, 9.16224, 6.28832, 12.19703, 12.31089, 10.72839, 9.19962, 7.54056, 12.75704, 8.20608, 6.95642, 10.52509, 10.7831, 9.46285, 13.13312, 11.93085, 12.22003, 8.22611, 8.24261, 7.12308, 7.92813, 10.38984, 8.68289, 6.28831, 13.49966, 11.59492, 10.7063, 10.95133, 9.97315, 6.86833, 9.66335, 6.48192, 10.52567, 12.67532, 10.83903, 11.6851, 10.25644, 7.06706, 11.77586, 11.93304, 8.60883, 12.6671, 12.71281, 11.15, 8.22875, 9.73383, 6.6394, 7.92891, 10.80217, 7.41456, 7.11228, 13.64778, 10.76946, 9.36193, 12.98684, 9.37548, 11.86084, 11.51756, 7.47437, 11.77362, 12.38368, 9.98809, 7.33493, 10.42073, 6.83776, 9.27285, 12.7863, 8.74846, 8.14109, 13.09953, 8.62542, 10.56383, 11.89524, 6.65214, 9.29594, 12.49848, 7.2346, 10.64066, 11.67473, 7.74755, 8.31547, 13.31758, 9.28999, 9.43806]]}, "stress": {"__ndarray__": [[6], "float64", [5.5405876510465685e-05, 5.83081782540014e-05, 8.062781488815992e-05, 1.3207033310368975e-05, -4.656165807908911e-06, -1.5634980360337564e-05]]}, "unique_id": "1193d5b490652eed7cee24dbf9e50d59", "user": "mse-gucc"}, "ids": [1], "nextid": 2}