{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.041479236, 0.359605881, -0.280794795, 0.354633571, 12.54682391, 1.887593608, -0.273349354, 1.883879342, 11.515127637]]}, "ctime": 20.60264649024899, "energy": -587.54292473, "forces": {"__ndarray__": [[78, 3], "float64", [-0.581192, 0.540078, 0.806264, -0.337308, 0.16794, 0.308204, -1.068202, 0.420323, -0.481806, 0.286916, 0.320295, -0.215657, -0.422803, 0.868815, -0.961379, 0.490666, 1.000033, -0.528209, -0.09274, 0.162723, 1.330713, -0.540776, 0.389124, 0.255306, -1.054532, -0.619606, 0.102491, 0.231646, 0.448382, 0.463094, -0.302829, 0.188803, -1.169485, 0.58089, 0.473473, 0.114118, -0.0118, -1.089514, 0.642154, 0.632144, -0.889135, 1.148166, 0.813566, -0.390632, -0.924065, 0.408629, -0.271877, 0.040464, 0.629049, -0.925478, 0.063519, 0.56401, -0.008722, -0.203972, -1.048955, 1.131376, 0.682656, -1.488997, 0.088362, -0.053482, -1.113104, 1.15827, -0.06724, -1.10698, -0.529183, -0.653337, 0.343413, 1.437101, 0.357196, -0.131439, 0.120629, -0.90488, -0.373685, 0.997564, -0.991857, 0.694591, 0.268313, -1.77508, -0.850772, 1.211437, 1.290807, -0.566219, -1.057353, 1.150735, 0.063018, 2.546465, -0.880051, -1.870979, 0.067962, -1.535399, -0.34082, 0.580773, 0.686766, 0.121005, 1.074634, -0.821689, 0.507227, -2.167599, 3.054809, -0.714923, -0.341729, 1.58626, -0.47771, 0.21761, -2.459313, 0.241104, -0.917428, 1.873704, -0.222556, 0.426682, -0.460434, -0.397656, 0.488729, -0.911043, -1.92209, -1.066374, 0.311689, 0.556003, 0.277355, -1.148446, 0.514167, 0.832823, 0.219964, -0.328509, -0.45583, 1.3576, -0.0422, -0.60922, 0.446274, -0.572907, 1.677456, -1.383523, -0.887604, 1.063769, 0.037398, 1.336577, -0.061234, 0.842955, -0.926014, 0.829343, -1.943628, -1.687139, -1.717188, -0.282954, -1.259231, 0.931826, -0.817263, 0.737494, -0.691316, 1.444257, -0.03238, 0.613744, -0.624478, 1.438379, 1.387845, 0.371385, 1.23261, -1.476148, 0.129812, 0.84508, -0.949857, 1.103585, -0.032694, -0.649054, 0.631825, 0.177641, 1.043847, -1.084864, 1.357604, -1.3026, 0.475347, -0.959132, 1.118528, -1.496485, 1.587846, 0.735176, 0.269207, -0.203539, 0.599677, -1.10265, -0.027215, -0.281253, 0.775462, 1.325431, -1.59235, 0.700206, -0.65536, -0.840297, 1.184524, -1.015341, -0.943526, 1.274934, 0.098662, 1.13563, -1.809498, -1.19715, 0.305225, -1.100102, 0.956686, -1.508357, -1.079294, 1.720854, -0.326719, 1.003644, 0.226104, 1.740292, -0.086412, -0.268601, -0.664403, 1.2332, -0.208112, 1.884522, -2.756667, 1.396052, -1.483049, 1.226613, 1.57513, -2.208863, 0.060229, 0.164841, -1.021416, 0.967177, -0.183166, -2.111012, 0.412466, 1.309388, -0.716114, 2.285392, 1.006362, -1.031474, -1.553843, 1.354579, -0.057049, -0.454087]]}, "free_energy": -587.56280279, "key_value_pairs": {"perms_num": 1}, "mtime": 25.580335009570454, "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", [4.32083, 10.62204, 8.75103, 2.25045, 8.19255, 7.15993, 2.97313, 9.46625, 5.51851, 6.11403, 11.99019, 7.56697, 4.79962, 10.7363, 4.3344, 7.49611, 12.08845, 5.87454, 8.17322, 8.33381, 11.12048, 4.66377, 5.14622, 2.98779, 4.15732, 3.85535, 5.25217, 9.73329, 9.30442, 10.02457, 6.07696, 6.41395, 2.00472, 11.23312, 9.33978, 7.82443, 6.58379, 2.69676, 7.2605, 9.74118, 5.61721, 9.93548, 8.06078, 4.10672, 3.29696, 7.6394, 2.80513, 5.39884, 11.29336, 5.68365, 7.80863, 11.81047, 6.54817, 5.88725, 4.87841, 9.74664, 8.43197, 3.34028, 8.09709, 7.08073, 4.10467, 8.51965, 8.28789, 4.89304, 9.69883, 6.03053, 5.37276, 10.1248, 7.13247, 3.74877, 8.80171, 5.85405, 6.54099, 11.00325, 7.3033, 5.4425, 9.97028, 4.73727, 6.20873, 9.66386, 9.08757, 4.65987, 7.43369, 8.79071, 4.20156, 7.9316, 4.71089, 3.6604, 6.6619, 6.94364, 7.17495, 10.40846, 8.45997, 5.19834, 8.63049, 4.06918, 4.3447, 6.31649, 7.99497, 5.80552, 7.45352, 9.55079, 4.20717, 6.58441, 4.65747, 6.55016, 8.57173, 9.76369, 6.85918, 10.33082, 4.86586, 7.41554, 11.03356, 6.0697, 3.96456, 5.94333, 5.79678, 6.21963, 8.00833, 3.39919, 8.47078, 10.01754, 8.48032, 5.15364, 5.18228, 7.99179, 7.93134, 8.18455, 10.08811, 8.74031, 10.38183, 6.18117, 7.83594, 9.58204, 4.26808, 6.61924, 6.32522, 9.57523, 5.13961, 5.79713, 3.75829, 4.69868, 4.66916, 5.73905, 7.53383, 8.43835, 3.52102, 8.9598, 8.96162, 9.33368, 6.234, 6.56919, 3.05665, 9.2402, 9.98833, 7.34613, 6.28664, 5.21, 8.81946, 5.31621, 4.34455, 6.95818, 7.90794, 6.72512, 9.79236, 8.99698, 9.6406, 5.0633, 5.69719, 4.95705, 4.73142, 7.65909, 6.20841, 3.31054, 10.30196, 8.96818, 7.38716, 8.38291, 7.32305, 3.53109, 6.67598, 3.74378, 7.04641, 9.66427, 8.13145, 8.37199, 7.28359, 4.49579, 8.17404, 9.02762, 5.97185, 9.2199, 9.81841, 8.53348, 5.09472, 6.94516, 4.60811, 4.81855, 8.01618, 5.00731, 3.91432, 10.48852, 8.20315, 6.17059, 9.76213, 6.82558, 8.3394, 8.58845, 4.92356, 8.24034, 9.52352, 7.39134, 4.32603, 7.52061, 3.8172, 5.81926, 9.94822, 6.32429, 4.94318, 10.39771, 6.02816, 7.30195, 8.85059, 4.52569, 5.95693, 9.35212, 4.97822, 7.11366, 9.14752, 5.20475, 4.85114, 10.75908, 6.75363, 6.09384]]}, "stress": {"__ndarray__": [[6], "float64", [-0.04214637083287541, -0.05313465999615715, -0.06189427477133238, 0.017071682138479, -0.005941598370875441, 0.00605835828209334]]}, "unique_id": "c5a2801928af108ea7229a4cd3c46174", "user": "mse-gucc"}, "ids": [1], "nextid": 2}