{"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": 20.635547977031102, "energy": -666.23858855, "forces": {"__ndarray__": [[96, 3], "float64", [-0.004273, -0.003044, -0.004246, -0.004619, -0.001696, -0.001872, -0.007697, 0.005269, 0.002363, 0.001465, 0.00158, -0.0035, 0.001421, -0.00599, 0.00764, 0.001368, 0.004266, 0.001372, -0.004589, -0.006433, -0.001573, -0.001695, 0.004833, 0.002077, -0.012993, -0.014335, 0.006496, -0.004581, 0.003769, -0.00314, -0.013657, 0.003117, -0.005168, 0.000355, 0.010291, 0.012928, 0.002205, 0.008001, 0.001734, -0.010099, -0.000635, -0.000644, 0.005106, -0.003871, -0.001388, 0.004983, 0.003806, 0.00304, 0.000289, 0.005222, 0.001144, 0.00127, 0.005274, -0.004988, 0.002851, 0.000635, 0.008274, -0.000786, -0.00641, 0.003128, 0.000107, -0.004467, 0.002858, -0.004134, 0.005131, 0.00037, 0.007718, -0.006111, -0.007444, 0.005883, -0.003336, -0.000281, 0.004655, -0.000913, -0.000303, 0.002011, 0.003101, 0.00566, 0.010453, -0.001136, 0.011992, 0.002257, -0.001238, -0.00065, 0.006398, 0.010996, -0.010964, 0.000748, -0.004668, 0.001385, 0.002392, 0.011299, 0.001781, -0.004444, -0.00137, 0.001186, 0.006117, -0.002051, -0.001698, 0.001193, 0.005017, -0.009634, 9.6e-05, -0.007432, -0.003462, 0.000838, -0.004402, -0.004509, -0.004957, -0.01279, -0.000711, -0.003834, -0.013, 0.007105, 0.00095, 0.002882, 0.006904, 0.007723, 0.001712, 0.0041, 0.000321, -0.003239, 0.01378, -0.003062, -0.000173, 0.000767, -0.002616, -0.001718, -0.006671, -0.004111, 0.002802, -0.000914, -0.013192, 0.004011, 0.01592, -0.003094, 0.000709, 0.003543, -0.006737, -0.002736, -0.013413, -0.00487, -0.004832, -0.017125, 0.00032, 0.009657, -0.004128, 0.00711, -0.018593, -0.015086, -0.009058, -0.002748, 0.002012, -0.002496, 0.005141, 0.00292, -0.010764, -0.006529, -0.009315, -0.001747, 0.007258, 0.00845, -0.010988, 0.000914, 0.007013, 0.01928, -0.005493, -0.002281, -0.003811, -0.002798, 0.016537, -0.011911, -0.001667, -0.001382, 0.007928, -0.003425, 0.006786, -0.007988, -0.000938, 0.010179, 0.011772, 0.004918, 0.000437, -0.007418, 0.000751, 0.005997, -0.003262, 0.001906, -0.005345, -0.005203, -0.012962, -0.004844, -0.005525, 0.003231, -0.004494, -0.011647, 0.004308, -0.004939, 0.005142, -0.004414, -0.002557, -0.010629, -0.00208, 0.010077, -0.000107, -0.004083, 0.000961, 0.003957, 0.001573, 0.000473, -0.007265, 0.020121, 0.01092, 0.006109, -0.011305, -0.005912, -0.001025, 0.007607, 0.00736, 0.015785, 0.004489, -0.000774, 0.005283, -0.003706, -0.008256, 0.0031, -0.002096, -0.01319, -0.001407, -0.001807, -9.1e-05, 0.011473, 0.008571, 0.003228, 0.009789, 0.003221, -0.004253, 0.010861, 0.007513, 0.009756, 0.006385, -0.006713, -0.002205, -0.003251, -0.012351, 0.003679, 0.01165, 0.008426, -0.011918, -0.010607, 0.004624, -0.005865, -0.00483, -0.002072, -0.01652, 0.001174, 0.001485, -0.002664, 0.014279, 0.000286, -0.002025, -0.003815, -0.010172, -0.002428, -0.005135, -0.003517, -0.000747, 0.003926, -0.004398, -0.003629, 0.002717, 0.008097, -0.017622, 0.004065, 0.015821, -0.009753, 0.00245, 0.005045, 0.012338, 0.00214, -0.00311, -0.000271, 0.004237, -0.000707, 0.003377, 0.007826, 0.007024, 0.016744]]}, "free_energy": -666.23858855, "key_value_pairs": {"perms_num": 6}, "mtime": 25.143450449459753, "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", [6.86639, 13.70944, 9.21016, 5.47254, 11.8495, 9.39834, 9.44952, 14.84238, 10.66858, 8.69733, 13.23176, 13.46632, 6.57087, 10.3044, 13.47814, 6.06214, 11.13217, 7.28524, 5.13197, 9.25307, 10.78463, 10.61188, 14.15964, 12.57089, 5.99681, 8.31857, 12.60814, 8.42337, 9.6943, 14.62271, 5.77445, 9.00416, 7.38916, 9.45678, 11.68123, 14.74752, 9.5213, 14.23947, 7.55128, 5.62279, 7.74152, 9.21381, 7.48177, 6.76821, 12.71407, 11.47475, 10.74673, 14.70552, 10.98428, 13.00411, 6.21982, 7.40721, 7.7364, 6.51988, 12.6594, 12.26048, 13.56367, 8.5459, 9.31942, 5.37678, 7.4264, 5.83954, 10.60163, 12.72072, 13.38056, 7.69441, 10.55109, 8.32119, 5.25291, 14.27083, 12.26416, 10.76541, 11.63138, 10.26492, 5.29428, 9.64775, 5.15591, 10.78936, 14.22316, 10.99462, 12.61423, 12.5623, 8.15051, 13.78117, 14.00013, 11.68087, 7.38711, 10.84734, 6.62131, 6.53457, 14.78444, 10.68051, 9.23519, 14.18859, 8.86743, 12.30609, 12.10741, 6.29047, 12.45002, 13.47998, 9.73917, 6.43605, 12.40455, 5.75947, 9.3325, 12.94287, 6.99565, 7.4292, 8.20143, 12.18771, 11.70144, 6.74005, 10.62881, 10.55686, 7.39061, 11.01208, 11.66938, 7.47481, 12.79656, 9.36889, 8.31525, 12.96896, 10.61254, 6.52518, 11.51312, 9.37418, 9.61084, 13.74631, 10.63732, 8.41847, 12.52215, 8.22148, 9.18755, 12.50284, 12.79548, 7.36964, 10.01074, 12.77153, 6.79949, 10.76662, 8.02295, 6.23225, 9.22804, 10.65114, 10.29833, 13.26841, 11.99731, 8.13238, 11.34792, 7.63104, 6.84862, 8.68983, 12.02397, 8.69814, 9.98801, 13.59216, 6.68176, 9.20441, 7.97374, 9.5987, 11.30929, 13.72457, 9.7231, 13.25805, 8.02498, 10.37322, 13.39114, 9.38243, 6.49873, 8.40756, 9.34706, 9.14112, 10.62811, 6.91948, 11.51124, 12.42673, 11.7789, 7.86289, 7.49672, 11.97549, 11.10296, 10.77204, 13.66144, 11.59433, 12.82648, 9.39006, 10.81851, 12.46825, 7.17235, 9.67477, 8.98712, 13.07943, 7.8806, 8.44268, 7.22747, 7.73283, 7.57158, 9.44205, 10.40643, 11.07422, 6.83561, 12.14849, 11.59318, 12.84083, 8.94095, 9.24372, 6.40735, 12.1699, 12.35472, 10.60917, 9.28302, 7.81141, 12.36765, 8.08006, 6.73047, 10.62517, 10.96049, 9.37132, 13.1636, 12.13509, 12.50263, 8.02244, 8.4855, 7.64428, 8.33025, 10.44681, 8.70584, 6.27588, 13.42692, 11.55714, 10.65856, 11.34538, 10.02557, 6.33845, 9.60399, 6.25224, 10.63156, 13.29453, 10.79508, 12.06396, 10.20553, 7.0294, 11.77909, 12.11352, 8.48596, 12.82828, 13.13137, 11.29638, 7.93704, 9.83446, 7.17408, 8.30053, 10.81634, 7.49877, 7.2056, 13.68623, 10.7574, 9.34273, 13.19827, 9.23307, 11.97863, 11.69312, 7.20253, 11.97582, 12.67413, 9.97743, 7.15897, 10.38639, 6.60844, 9.3891, 12.65081, 8.92666, 8.22061, 12.95191, 8.65235, 10.61084, 11.89088, 6.74088, 9.36376, 12.29756, 7.477, 10.61862, 12.16526, 7.53213, 8.00272, 13.13842, 9.37277, 9.39088]]}, "stress": {"__ndarray__": [[6], "float64", [3.708704722599832e-05, 7.330028317437298e-05, 4.702977126353035e-05, -7.883026025990556e-06, 7.084112857877499e-06, -1.8743251905027426e-05]]}, "unique_id": "c5dcc7d6f6fe4eb9644be9ab4b5a7926", "user": "mse-gucc"}, "ids": [1], "nextid": 2}