{"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": 20.635551785826085, "energy": -652.73247061, "forces": {"__ndarray__": [[96, 3], "float64", [0.002337, -0.004852, 0.000736, -0.001135, 0.003015, 0.000784, -0.003825, 0.000673, -0.002248, -0.001371, 0.002645, 0.00123, -0.000162, -0.002123, -0.007894, -0.00795, -0.000111, -0.001581, 0.002345, -0.002346, 0.002911, -0.005405, -0.000378, -0.001231, 0.000929, -0.005346, 0.007755, -0.000179, -0.000538, -0.000993, 0.00088, -0.002206, -0.00162, -0.006205, -0.008114, -0.002081, 0.005432, -0.003996, -0.006408, -0.001996, -0.008919, 0.001907, 0.003663, 0.005308, 0.00243, -0.00038, 0.002234, 0.00558, -0.00317, 0.000222, 0.000101, -0.000283, -0.002716, -0.000216, 0.00317, -0.000222, -0.000101, 0.000283, 0.002716, 0.000216, 0.00038, -0.002234, -0.00558, -0.003663, -0.005308, -0.00243, 0.006205, 0.008114, 0.002081, 0.001996, 0.008919, -0.001907, -0.00088, 0.002206, 0.00162, -0.005432, 0.003996, 0.006408, 0.000179, 0.000538, 0.000993, 0.00795, 0.000111, 0.001581, -0.000929, 0.005346, -0.007755, 0.005405, 0.000378, 0.001231, 0.000162, 0.002123, 0.007894, -0.002345, 0.002346, -0.002911, 0.001371, -0.002645, -0.00123, 0.003825, -0.000673, 0.002248, 0.001135, -0.003015, -0.000784, -0.002337, 0.004852, -0.000736, 0.016999, 0.014708, -0.005734, 0.002293, -0.003663, -0.012257, -0.006498, -0.007958, 0.009908, 0.000402, -0.000438, -0.003543, 0.004074, -0.005976, -0.004928, -0.003407, 0.002694, -0.007687, -0.009282, 0.000188, -0.000148, 0.002117, 0.001201, 0.001307, -3.4e-05, -0.003838, 0.005952, 0.008271, -0.001181, -0.007515, -0.002384, -0.001693, 0.008829, -0.002286, -0.003395, -0.003153, -0.010031, -0.000812, 0.000796, 0.007339, -0.007748, -0.001266, 0.005437, 0.003668, -0.005571, 0.004142, 0.007383, -0.00548, 0.001077, -0.004044, 0.007522, 0.002273, 0.010201, 0.001038, -0.006553, 0.002578, -0.000295, -0.017867, -0.002267, -0.002617, -0.008068, 0.001591, 0.004652, -0.012434, 0.002322, 0.003388, -0.005242, -0.005464, 0.002948, 0.007583, 0.011987, -0.005639, -0.00721, -0.000873, -0.004972, 0.018491, -0.004176, 0.006652, -0.005472, 0.002343, 0.001151, 0.001641, 0.004563, -0.011444, -0.003739, -0.012319, -0.000229, 0.008697, -0.002307, 0.003686, -0.001641, -0.004563, 0.011444, 0.003739, 0.012319, 0.000229, 0.00721, 0.000873, 0.004972, -0.008697, 0.002307, -0.003686, 0.005472, -0.002343, -0.001151, -0.018491, 0.004176, -0.006652, 0.012434, -0.002322, -0.003388, -0.007583, -0.011987, 0.005639, 0.005242, 0.005464, -0.002948, -0.002273, -0.010201, -0.001038, 0.008068, -0.001591, -0.004652, -0.004142, -0.007383, 0.00548, 0.017867, 0.002267, 0.002617, -0.001077, 0.004044, -0.007522, 0.006553, -0.002578, 0.000295, -0.007339, 0.007748, 0.001266, -0.005437, -0.003668, 0.005571, 0.010031, 0.000812, -0.000796, 3.4e-05, 0.003838, -0.005952, 0.002286, 0.003395, 0.003153, 0.002384, 0.001693, -0.008829, -0.002117, -0.001201, -0.001307, -0.008271, 0.001181, 0.007515, 0.009282, -0.000188, 0.000148, 0.006498, 0.007958, -0.009908, 0.003407, -0.002694, 0.007687, -0.004074, 0.005976, 0.004928, -0.000402, 0.000438, 0.003543, -0.016999, -0.014708, 0.005734, -0.002293, 0.003663, 0.012257]]}, "free_energy": -652.78538285, "key_value_pairs": {"perms_num": 6}, "mtime": 25.083164439280214, "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", [6.64515, 13.67338, 9.16922, 7.53636, 14.15428, 11.05266, 5.47074, 11.80218, 9.39019, 9.59627, 14.86242, 10.55391, 7.70451, 13.50548, 7.29299, 8.75342, 13.26703, 13.55781, 6.71803, 10.13521, 13.49052, 6.00009, 11.13245, 7.32425, 5.16673, 9.12939, 10.87368, 10.35661, 14.32412, 12.56774, 5.81274, 9.00163, 7.37067, 9.59866, 11.58306, 14.71297, 9.74193, 14.32698, 7.53321, 5.60034, 7.80478, 9.15818, 12.36845, 13.62611, 12.37934, 7.27297, 6.8351, 12.35364, 9.61725, 8.38457, 14.49607, 7.49218, 8.11221, 6.22334, 10.38275, 11.61543, 5.50393, 12.50782, 11.88779, 13.77666, 12.72703, 13.1649, 7.64636, 7.63155, 6.37389, 7.62066, 10.40134, 8.41694, 5.28703, 14.39966, 12.19522, 10.84182, 14.18726, 10.99837, 12.62933, 10.25807, 5.67302, 12.46679, 9.64339, 5.67588, 7.43226, 11.24658, 6.73297, 6.44219, 14.83327, 10.87061, 9.12632, 13.99991, 8.86755, 12.67575, 12.29549, 6.49452, 12.70701, 13.28197, 9.86479, 6.50948, 10.40373, 5.13758, 9.44609, 14.52926, 8.19782, 10.60981, 12.46364, 5.84572, 8.94734, 13.35485, 6.32662, 10.83078, 8.10814, 12.27802, 11.7754, 6.73212, 10.66651, 10.5479, 7.36747, 11.14102, 11.69622, 7.3844, 12.87782, 9.32973, 8.10911, 13.28589, 10.67391, 6.5464, 11.52447, 9.36219, 9.60103, 13.75348, 10.62789, 8.23206, 12.82423, 7.98867, 9.15829, 12.55421, 12.81322, 7.4948, 10.02235, 12.68081, 6.7996, 10.78511, 8.00666, 6.25767, 9.23436, 10.63304, 10.26331, 13.3749, 12.02443, 8.06261, 11.40948, 7.51437, 7.21213, 8.88711, 11.75564, 8.84199, 10.03689, 13.27858, 6.71532, 9.20702, 7.96041, 9.61389, 11.29102, 13.62962, 9.72245, 13.32162, 8.03133, 10.32152, 13.31231, 9.41854, 6.51292, 8.41112, 9.31881, 9.02036, 10.67504, 6.88719, 11.73959, 12.81245, 11.96958, 7.93773, 7.60886, 11.87339, 10.93364, 10.71859, 13.16615, 11.63874, 12.85642, 9.48324, 10.71194, 12.30761, 7.49846, 9.62652, 8.77845, 13.43948, 7.89658, 8.46035, 7.19839, 7.70467, 7.49887, 9.38025, 10.37348, 11.22155, 6.56052, 12.10342, 11.53965, 12.80161, 9.06636, 9.28141, 6.83385, 12.29533, 12.50113, 10.61975, 9.28806, 7.69239, 12.50154, 8.36126, 7.14358, 10.51676, 10.97964, 9.32496, 13.11281, 12.06227, 12.39114, 8.12661, 8.26041, 7.18755, 8.03042, 10.38611, 8.70898, 6.37038, 13.48708, 11.58888, 10.68119, 11.15801, 9.96311, 6.72142, 9.67848, 6.68769, 10.58146, 13.28468, 10.79298, 12.03959, 10.27755, 6.67838, 11.96867, 11.93739, 8.59052, 12.48563, 12.78787, 11.11289, 8.24436, 9.73669, 6.6251, 7.97557, 10.84171, 7.44579, 7.18678, 13.74233, 10.76564, 9.36696, 13.2004, 9.21489, 11.99334, 11.76794, 7.17577, 12.01133, 12.5052, 9.97765, 7.31919, 10.39897, 6.24652, 9.37211, 12.63253, 8.85898, 8.30378, 13.4536, 8.47553, 10.63781, 11.89089, 6.71411, 9.32609, 12.6156, 7.12218, 10.67027, 11.89186, 7.72198, 8.2246, 13.26788, 9.33349, 9.4521]]}, "stress": {"__ndarray__": [[6], "float64", [0.00015477694330365304, 0.00014102065719020634, 0.0001427870042728313, -4.106913004831184e-06, -5.82332801444908e-06, -1.0616807023127424e-05]]}, "unique_id": "e0a643a2be52d803d8fb612055bedff8", "user": "mse-gucc"}, "ids": [1], "nextid": 2}