{"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": 20.635548032306453, "energy": -666.19771796, "forces": {"__ndarray__": [[96, 3], "float64", [0.000485, 0.009164, -0.000145, -0.000169, 0.00476, 0.001781, -0.008945, 0.001586, -0.00771, 0.00069, 0.003857, -0.00587, -0.001893, -0.006668, 0.006667, 0.002758, 0.006557, 0.002564, 0.002384, -0.004896, -0.003271, -0.001927, 0.001211, -0.009118, -0.007972, -0.012461, 0.004537, -0.001872, -0.001585, -0.002933, -0.009729, 0.001465, -0.008837, -0.00528, 0.005611, 0.009988, -0.008061, 0.007487, 0.004643, -0.004279, -0.00171, -0.000543, 0.009799, -0.005469, -0.000539, 0.00179, 0.005443, 0.006513, -0.007064, 0.004152, -0.000169, 0.003449, -0.000262, -0.002924, -0.003449, 0.000262, 0.002924, -0.00179, -0.005443, -0.006513, 0.007064, -0.004152, 0.000169, -0.009799, 0.005469, 0.000539, 0.00528, -0.005611, -0.009988, 0.004279, 0.00171, 0.000543, 0.001872, 0.001585, 0.002933, 0.009729, -0.001465, 0.008837, 0.008061, -0.007487, -0.004643, 0.007972, 0.012461, -0.004537, 0.001927, -0.001211, 0.009118, -0.00069, -0.003857, 0.00587, -0.002384, 0.004896, 0.003271, -0.002758, -0.006557, -0.002564, 0.001893, 0.006668, -0.006667, 0.008945, -0.001586, 0.00771, 0.000169, -0.00476, -0.001781, -0.000485, -0.009164, 0.000145, 0.000609, -0.008505, 0.003408, -0.00677, 0.013665, 0.004155, -0.00372, 0.006932, 0.006295, -0.005581, -0.004909, 0.003973, -0.001189, 0.003079, 0.006304, 0.01085, -0.01029, -0.01399, 0.006967, -0.00175, 0.011398, -0.012399, -0.006802, -0.008743, -0.013996, -0.000496, 0.000159, 0.005924, 0.003735, 0.011944, -0.003725, -0.00084, -0.010022, 0.004151, -0.010829, -0.000501, -0.015251, -0.004174, 0.006812, -0.001091, 0.000989, 0.003076, -0.016949, -0.009163, 0.001381, 0.005358, 0.003802, -0.006898, -0.011735, -0.011797, -0.016155, -0.002907, 0.006638, 0.02109, 0.010592, 0.001648, -0.002711, -0.002814, 0.003801, -0.00531, -0.008819, 0.00175, 0.008903, -0.02059, -0.007608, -0.003994, -0.011936, 0.010682, 0.017654, -0.002791, -0.005961, -0.004195, 0.005195, 0.003434, 0.005086, -0.000548, -0.008845, -0.004815, 0.004054, 0.000467, 0.014346, -0.013384, -0.018791, 0.007662, -0.005739, 0.008989, 0.008073, -0.013636, -0.008878, 0.012393, 0.013384, 0.018791, -0.007662, 0.005739, -0.008989, -0.008073, -0.005195, -0.003434, -0.005086, 0.013636, 0.008878, -0.012393, -0.004054, -0.000467, -0.014346, 0.000548, 0.008845, 0.004815, 0.02059, 0.007608, 0.003994, 0.002791, 0.005961, 0.004195, 0.011936, -0.010682, -0.017654, 0.002907, -0.006638, -0.02109, 0.008819, -0.00175, -0.008903, -0.005358, -0.003802, 0.006898, 0.002814, -0.003801, 0.00531, 0.011735, 0.011797, 0.016155, -0.010592, -0.001648, 0.002711, 0.001091, -0.000989, -0.003076, 0.016949, 0.009163, -0.001381, 0.015251, 0.004174, -0.006812, 0.013996, 0.000496, -0.000159, -0.004151, 0.010829, 0.000501, 0.003725, 0.00084, 0.010022, 0.012399, 0.006802, 0.008743, -0.005924, -0.003735, -0.011944, -0.006967, 0.00175, -0.011398, 0.00372, -0.006932, -0.006295, -0.01085, 0.01029, 0.01399, 0.001189, -0.003079, -0.006304, 0.005581, 0.004909, -0.003973, -0.000609, 0.008505, -0.003408, 0.00677, -0.013665, -0.004155]]}, "free_energy": -666.19771796, "key_value_pairs": {"perms_num": 6}, "mtime": 25.69595317267256, "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", [6.86206, 13.70185, 9.21205, 5.47416, 11.84087, 9.40494, 9.45356, 14.83987, 10.67505, 8.70129, 13.2366, 13.46859, 6.54195, 10.32203, 13.47443, 6.05719, 11.13381, 7.2888, 5.15059, 9.22283, 10.77252, 10.61854, 14.15199, 12.57147, 6.00991, 8.3265, 12.63836, 8.34813, 9.75916, 14.68495, 5.75792, 9.00442, 7.41206, 9.48227, 11.69121, 14.75032, 9.52607, 14.23472, 7.54705, 5.72667, 7.70495, 9.22157, 7.28044, 6.61832, 12.31147, 11.45304, 10.65643, 14.64643, 10.98437, 12.99439, 6.2193, 7.35177, 7.77556, 6.42751, 12.64823, 12.22444, 13.57249, 8.54696, 9.34357, 5.35357, 9.01563, 7.00561, 13.7807, 12.71956, 13.38168, 7.68853, 10.51773, 8.30879, 5.24968, 14.27333, 12.29505, 10.77843, 11.65187, 10.24084, 5.31505, 14.24208, 10.99558, 12.58794, 10.47393, 5.76528, 12.45295, 13.99009, 11.6735, 7.36164, 9.38146, 5.84801, 7.42853, 11.29871, 6.7634, 6.53141, 14.84941, 10.77717, 9.22748, 13.94281, 8.86619, 12.7112, 13.45805, 9.67797, 6.52557, 10.54644, 5.16013, 9.32495, 14.52584, 8.15913, 10.59506, 13.13794, 6.29815, 10.78795, 8.19861, 12.19216, 11.7064, 6.74424, 10.62628, 10.56711, 7.39172, 11.01556, 11.67945, 7.47549, 12.79275, 9.37157, 8.3156, 12.96858, 10.6144, 6.52743, 11.50677, 9.37956, 9.61275, 13.74361, 10.63792, 8.41762, 12.52133, 8.22191, 9.18481, 12.50265, 12.79843, 7.35662, 10.02111, 12.78893, 6.79929, 10.76571, 8.02057, 6.25298, 9.22138, 10.6562, 10.30285, 13.26194, 11.9968, 8.12779, 11.34974, 7.62737, 6.86337, 8.69924, 12.05707, 8.66204, 9.98839, 13.64696, 6.68451, 9.20477, 7.96574, 9.58907, 11.30796, 13.72707, 9.72332, 13.25443, 8.0249, 10.37452, 13.39138, 9.38185, 6.55631, 8.42628, 9.34536, 9.13108, 10.62584, 6.91629, 11.51866, 12.42262, 11.77254, 7.8621, 7.49645, 11.97658, 11.07383, 10.75334, 13.61165, 11.5978, 12.83201, 9.38778, 10.81808, 12.45978, 7.17232, 9.60134, 8.93419, 13.16609, 7.85422, 8.42445, 7.17242, 7.82317, 7.64269, 9.39786, 10.39866, 11.06581, 6.83391, 12.14578, 11.57555, 12.82758, 8.92617, 9.24666, 6.38835, 12.17683, 12.35731, 10.60214, 9.18192, 7.54022, 12.82768, 8.4022, 7.16799, 10.61222, 10.86892, 9.37416, 13.08371, 12.1379, 12.50355, 8.02342, 8.48134, 7.57738, 8.22746, 10.41093, 8.69204, 6.27293, 13.44369, 11.57372, 10.65464, 11.33796, 10.01161, 6.35304, 9.62548, 6.60862, 10.61815, 13.31549, 10.79523, 12.03426, 10.27668, 6.74557, 11.9751, 11.87221, 8.65026, 12.37263, 13.13663, 11.30076, 7.94293, 9.69715, 6.73806, 8.0032, 10.81519, 7.49735, 7.20157, 13.74702, 10.77862, 9.3438, 13.20071, 9.23429, 11.97943, 11.58238, 7.47867, 11.77809, 12.64338, 9.97889, 7.21107, 10.38725, 6.25639, 9.36208, 12.60828, 8.98444, 8.32055, 13.47257, 8.49323, 10.62044, 11.6844, 7.03142, 9.3856, 12.52451, 7.20725, 10.62843, 11.80139, 7.80784, 8.2936, 13.25576, 9.37372, 9.43289]]}, "stress": {"__ndarray__": [[6], "float64", [5.8064759398091954e-05, 3.5464254853268674e-05, 7.500421516573911e-05, 1.996034618457466e-05, -8.145169409277653e-06, -5.093071446720739e-06]]}, "unique_id": "7cb8ad698269568f8e3088e732cd0a65", "user": "mse-gucc"}, "ids": [1], "nextid": 2}