{"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": 20.63617454546003, "energy": -595.49434125, "forces": {"__ndarray__": [[78, 3], "float64", [-3.2e-05, -0.001573, 0.001778, -0.001274, -0.00193, -0.002378, 0.001712, 0.000348, -0.001033, 0.00462, -0.002034, -0.003864, 0.004051, -0.001672, 0.000191, 0.001742, -0.005609, -0.000501, -0.002192, 0.000475, 0.004587, -0.001008, -0.000643, 0.000515, -0.001141, 0.00252, -0.001821, 0.002751, -0.001088, -0.003813, 0.000144, 0.00042, 0.001308, 0.001308, 0.00017, -0.001564, -0.002832, 0.003611, 0.00541, -0.003696, 0.006033, 0.001148, -0.005692, 0.002391, 0.000466, -0.001892, 0.000717, -0.002262, 0.002365, 0.002544, 0.001579, -0.001266, -0.001389, 0.002158, -0.004846, -0.00194, 0.00314, -0.00412, 0.000868, -0.003169, -0.000627, -0.006212, 0.003573, -0.00016, 0.002341, -0.001779, -0.000863, 0.001582, 0.00572, 0.000135, 0.001103, -0.00157, -0.005728, -0.001494, -0.00515, 0.00089, 0.004486, 0.001253, -0.001342, 0.000572, 0.00124, -0.001556, 0.005778, 0.002902, -0.005335, 0.001073, 0.004189, -0.003688, 0.000812, -0.000278, 0.004019, -2.7e-05, 0.003701, 0.00095, -0.006496, -0.003988, 0.000717, -0.003572, 2e-05, 0.005181, 0.00406, -9e-06, 0.000605, -0.005087, 0.003366, -0.004044, 0.000448, -0.002558, 0.005081, -0.001404, 0.000519, 0.001882, -0.004413, 0.000861, -9.1e-05, 0.000191, -0.000639, -0.002946, 0.005941, -0.000499, -0.005114, 0.000129, 0.002631, -0.007251, 0.005405, -0.00516, 0.001196, -0.00294, -0.001293, -0.001383, 0.00245, -0.000279, 0.000239, -0.000833, 0.005574, -0.003157, 0.000904, 9.6e-05, -0.000417, 0.000572, -0.00295, 0.002324, 0.003209, -0.003229, -0.002048, -0.001705, 0.003511, -0.003703, 0.000184, -0.001487, 0.000817, -0.002284, -0.001146, 0.002293, 0.000526, 0.000339, 0.00122, -0.002205, 0.000911, -0.000144, 0.005455, -0.001064, 0.004338, -0.002313, -0.001116, 5.4e-05, -0.003514, -0.002107, 0.011132, -0.005421, 0.000977, 0.002501, 0.006034, 0.003363, 0.00016, -0.00205, 0.004704, 0.000282, -0.002394, -0.001431, 0.001886, 0.000873, 0.003538, -0.00216, 0.001808, -0.001227, -0.002809, 0.000586, -0.004815, -0.002863, 0.00567, 0.002726, -0.000676, 0.000547, -0.001056, -0.006752, 0.002245, -0.000246, 0.003244, -0.001765, -0.002361, 0.003077, -0.00234, 0.000573, 0.004411, 0.001808, 0.001332, 0.004123, -0.002873, -0.002674, 0.002167, -0.002709, -0.002802, 0.001382, -0.003296, 0.000873, 0.002941, -0.001014, -0.002249, 0.003259, -0.000783, -0.00116, 0.002116, -0.002038, -0.00181, 0.000922, -0.002179, 0.000711, -0.002532, 0.001736, -0.000845, 0.003142, 0.002615, -0.002103]]}, "free_energy": -595.49434206, "key_value_pairs": {"perms_num": 1}, "mtime": 25.22135896504977, "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", [7.13635, 13.18251, 12.41421, 5.30223, 11.16727, 10.8336, 6.67889, 13.55662, 9.31814, 7.85805, 13.59766, 7.34946, 9.06811, 13.21448, 13.65396, 5.25054, 8.8738, 10.84212, 8.23312, 9.97582, 14.57203, 5.91532, 9.09956, 7.44502, 10.49275, 14.81823, 9.2478, 10.52482, 8.313, 5.42806, 14.42968, 11.95839, 10.75467, 10.40474, 5.83514, 12.55298, 14.08224, 9.07328, 12.65054, 13.34632, 10.10792, 6.34845, 10.39409, 5.13226, 9.1568, 13.91183, 8.26119, 7.58776, 14.40979, 7.94136, 10.6809, 12.56084, 5.88903, 9.16449, 7.86871, 12.48356, 11.96302, 6.32372, 10.78098, 10.64372, 7.2437, 11.12783, 11.81499, 7.47758, 12.78907, 9.35737, 8.3087, 12.99286, 10.59011, 6.86324, 11.38967, 9.38366, 9.60886, 13.38186, 10.59387, 8.30288, 12.81748, 7.99436, 9.20978, 12.49747, 12.82428, 7.6182, 10.01995, 12.50369, 7.11505, 10.70911, 8.23693, 6.29168, 9.18797, 10.64208, 10.25052, 13.01521, 11.83608, 8.05669, 11.42933, 7.40991, 7.19879, 8.82104, 11.81343, 8.69363, 9.98773, 13.56366, 6.8448, 9.23735, 8.03358, 9.65169, 11.15673, 13.36288, 9.78928, 13.04405, 8.14006, 10.41041, 13.71818, 9.35848, 6.80317, 8.52836, 9.38301, 8.98329, 10.72223, 6.6902, 11.55803, 12.60649, 11.81289, 8.01496, 7.72133, 11.83754, 10.94806, 10.71253, 13.29662, 11.784, 13.04347, 9.41928, 10.72955, 12.30665, 7.46543, 9.61866, 8.78816, 13.34138, 8.05016, 8.56672, 7.36845, 7.66342, 7.45957, 9.39336, 10.38663, 11.12363, 6.70319, 11.96697, 11.40606, 12.53621, 8.96713, 9.26414, 6.65778, 12.34206, 12.63751, 10.58389, 9.2387, 7.70106, 12.63017, 8.30458, 6.99361, 10.60557, 11.00009, 9.25362, 13.30806, 11.99684, 12.28873, 8.18943, 8.44639, 7.40875, 8.16176, 10.39337, 8.75448, 6.43643, 13.40885, 11.54012, 10.64387, 11.20905, 10.02732, 6.63798, 9.58627, 6.50415, 10.61567, 12.95964, 10.74095, 11.86198, 10.24875, 6.76186, 11.96455, 11.95926, 8.59179, 12.58805, 12.78974, 11.17174, 8.1658, 9.7445, 6.97084, 8.18536, 10.75557, 7.74056, 7.49607, 13.33634, 10.67447, 9.40813, 13.20353, 9.2562, 12.00498, 11.5656, 7.47357, 11.76071, 12.61993, 10.02131, 7.1776, 10.37247, 6.21955, 9.35645, 13.02013, 8.74132, 8.03815, 13.43264, 8.4629, 10.64182, 11.87833, 6.74128, 9.35494, 12.29188, 7.44376, 10.61473, 11.92458, 7.72597, 8.185, 13.3684, 9.31786, 9.41076]]}, "stress": {"__ndarray__": [[6], "float64", [6.759554383331568e-05, 8.426661470854986e-05, 7.248264547888227e-05, 4.200535641719432e-06, -4.9432752276995406e-06, -2.365531958709755e-06]]}, "unique_id": "4f7f8166ade5d38f17da84f6756e6383", "user": "mse-gucc"}, "ids": [1], "nextid": 2}