{"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": 20.635555712487346, "energy": -654.1877619, "forces": {"__ndarray__": [[96, 3], "float64", [0.024158, -0.025118, 0.029787, 0.035966, 0.011622, -0.013944, 0.00132, -0.033765, -0.028681, -0.010318, -0.026391, -0.064788, -0.071142, 0.019421, -0.015077, -0.037955, 0.072358, 0.01401, 0.048668, 0.043891, 0.010193, 0.00072, -0.047568, 0.048361, -0.06255, 0.023889, 0.051808, -0.063679, 0.060366, 0.023968, -0.078114, 0.054138, -0.001901, -0.083098, 0.039318, 0.033573, -0.006512, -0.010105, -0.05429, 0.042788, 0.035018, 0.015284, -0.010691, -0.050541, 0.034467, 0.109025, -0.082414, -0.038818, 0.103892, -0.08593, -0.013249, 0.122257, -0.065345, -0.018679, -0.109025, 0.082414, 0.038818, -0.122257, 0.065345, 0.018679, -0.103892, 0.08593, 0.013249, 0.006512, 0.010105, 0.05429, 0.010691, 0.050541, -0.034467, -0.042788, -0.035018, -0.015284, 0.078114, -0.054138, 0.001901, 0.083098, -0.039318, -0.033573, 0.063679, -0.060366, -0.023968, 0.037955, -0.072358, -0.01401, 0.06255, -0.023889, -0.051808, -0.00072, 0.047568, -0.048361, 0.071142, -0.019421, 0.015077, -0.048668, -0.043891, -0.010193, 0.010318, 0.026391, 0.064788, -0.024158, 0.025118, -0.029787, -0.00132, 0.033765, 0.028681, -0.035966, -0.011622, 0.013944, 0.036834, -0.032003, -0.171846, 0.161152, 0.051692, 0.067584, -0.054788, -0.005758, -0.002726, 0.001569, -0.153549, 0.058241, -0.009733, 0.029178, 0.040115, -0.004987, 0.051398, -0.035707, 0.076337, 0.004313, 0.0693, 0.006262, -0.060311, 0.075632, -0.006717, -0.031188, -0.096795, -0.013215, -0.104714, -0.01961, 0.044105, 0.021442, -0.098197, 0.066155, 0.043146, 0.001604, -0.011645, 0.015951, 0.008491, -0.023816, -0.001457, 0.016616, -0.041249, 0.027391, 0.008423, -0.073124, 0.022494, -0.000998, -0.048184, 0.084434, 0.000352, 0.007298, 0.018338, 0.040915, 0.002325, 0.017604, -0.04676, -0.069675, 0.068334, 0.068433, -0.041508, -0.031965, -0.00833, -0.187738, -0.045633, 0.040018, -0.057678, 0.102928, -0.073288, 0.012379, 0.015475, -0.037717, 0.041276, -0.03147, -0.029617, 0.090781, -0.121968, -0.003135, 0.030819, -0.05937, -0.021794, -0.101069, -0.124395, -0.079696, 0.085572, 0.047182, -0.075366, 0.065238, -0.02258, -0.032414, 0.101069, 0.124395, 0.079696, -0.085572, -0.047182, 0.075366, -0.041276, 0.03147, 0.029617, -0.065238, 0.02258, 0.032414, -0.030819, 0.05937, 0.021794, -0.090781, 0.121968, 0.003135, 0.187738, 0.045633, -0.040018, -0.012379, -0.015475, 0.037717, 0.057678, -0.102928, 0.073288, -0.007298, -0.018338, -0.040915, 0.041508, 0.031965, 0.00833, 0.073124, -0.022494, 0.000998, 0.069675, -0.068334, -0.068433, 0.048184, -0.084434, -0.000352, -0.002325, -0.017604, 0.04676, 0.023816, 0.001457, -0.016616, 0.041249, -0.027391, -0.008423, 0.011645, -0.015951, -0.008491, 0.006717, 0.031188, 0.096795, -0.066155, -0.043146, -0.001604, -0.044105, -0.021442, 0.098197, -0.006262, 0.060311, -0.075632, 0.013215, 0.104714, 0.01961, -0.076337, -0.004313, -0.0693, 0.054788, 0.005758, 0.002726, 0.004987, -0.051398, 0.035707, 0.009733, -0.029178, -0.040115, -0.001569, 0.153549, -0.058241, -0.036834, 0.032003, 0.171846, -0.161152, -0.051692, -0.067584]]}, "free_energy": -654.1877619, "key_value_pairs": {"perms_num": 6}, "mtime": 25.08316745955293, "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", [6.49153, 11.60284, 11.76899, 7.55477, 13.34787, 10.90689, 6.30733, 12.05487, 9.60614, 9.28909, 14.84693, 10.85477, 7.67045, 13.82221, 7.63861, 8.65925, 13.21991, 13.66586, 6.51768, 10.15522, 13.54679, 5.79308, 11.09817, 7.58647, 5.05485, 9.21284, 10.73206, 10.68709, 14.27654, 12.64698, 7.39682, 11.88941, 6.07194, 6.14419, 8.02398, 12.64653, 8.53066, 10.09484, 14.63926, 5.93393, 8.81074, 7.60295, 10.54047, 14.71977, 8.93986, 11.06071, 11.13181, 14.4682, 10.74395, 13.24479, 6.63975, 6.64604, 6.74909, 9.25663, 8.93929, 8.86819, 5.5318, 13.35396, 13.25091, 10.74337, 9.25605, 6.75521, 13.36025, 11.46934, 9.90516, 5.36074, 9.45953, 5.28023, 11.06014, 14.06607, 11.18926, 12.39705, 12.60318, 8.11059, 13.92806, 13.85581, 11.97602, 7.35347, 9.31291, 5.72346, 7.35302, 11.34075, 6.78009, 6.33414, 14.94515, 10.78716, 9.26794, 14.20692, 8.90183, 12.41353, 12.32955, 6.17779, 12.36139, 13.48232, 9.84478, 6.45321, 10.71091, 5.15307, 9.14523, 13.50847, 8.39716, 8.23101, 13.69267, 7.94513, 10.39386, 12.44523, 6.65213, 9.09311, 8.60671, 11.82168, 11.79113, 7.1223, 10.24346, 10.36573, 7.39275, 10.94965, 11.73131, 8.31976, 12.25518, 9.25019, 8.50283, 12.84222, 10.61465, 7.08073, 11.30818, 9.31576, 9.65873, 13.8187, 10.73077, 8.20914, 12.89828, 7.88947, 9.2038, 12.62975, 12.91682, 7.31242, 9.90537, 12.82951, 6.7992, 10.79892, 7.91436, 6.15076, 9.14403, 10.71647, 10.3595, 13.38975, 12.07952, 7.84905, 11.57877, 7.02806, 6.87524, 8.6006, 12.05642, 8.68844, 9.99872, 13.54496, 6.84693, 9.2521, 8.05388, 9.53153, 11.19092, 13.01343, 9.60699, 12.80963, 8.36566, 10.39169, 13.70499, 9.36458, 6.98372, 8.8147, 9.53904, 9.04923, 10.71615, 6.72053, 11.57142, 12.53053, 11.81189, 8.06087, 7.70933, 11.7799, 10.96906, 10.79184, 13.4091, 11.70504, 12.95894, 9.36043, 10.69924, 12.39208, 7.35861, 9.6732, 8.884, 13.27393, 8.06963, 8.56021, 7.49795, 7.54973, 7.38432, 9.41831, 10.3268, 11.116, 6.72607, 11.93037, 11.43979, 12.50205, 9.03094, 9.20816, 6.5909, 12.45027, 12.61568, 10.58169, 9.30076, 7.60792, 12.64139, 8.29496, 7.04106, 10.63957, 10.95077, 9.28385, 13.27947, 11.93913, 12.29067, 8.2201, 8.42858, 7.46947, 8.18811, 10.46847, 8.80908, 6.98657, 13.01628, 11.1853, 10.46096, 11.31156, 10.00128, 6.45504, 9.60831, 6.29501, 10.63542, 13.15307, 10.7479, 11.94612, 10.39301, 7.19037, 11.63434, 12.15095, 8.42123, 12.97194, 13.12476, 11.3994, 7.94358, 9.6405, 6.61025, 7.92048, 10.7962, 7.37025, 7.08318, 13.84924, 10.85597, 9.28353, 13.2008, 9.20108, 12.08564, 11.79086, 7.10172, 12.11053, 12.68758, 10.09463, 7.17049, 10.34127, 6.1813, 9.26923, 12.60725, 9.05035, 8.26869, 12.91927, 8.69182, 10.68424, 11.49717, 7.15778, 9.38535, 11.68024, 7.74482, 10.74981, 11.39329, 8.17832, 8.20887, 12.8777, 9.75654, 9.63427]]}, "stress": {"__ndarray__": [[6], "float64", [0.00011753385834950763, 0.00021868999675269762, 0.00035763847291311066, -3.331093420483895e-05, 2.7262911861858066e-05, 0.0001442724834447915]]}, "unique_id": "dc64df07408961b3159f05b159083d42", "user": "mse-gucc"}, "ids": [1], "nextid": 2}