{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.3419936, 0.301190206, -0.098512447, 0.30149103, 17.258243654, 0.22213486, -0.098322639, 0.221904599, 16.946498138]]}, "ctime": 20.602647838002927, "energy": -593.70847659, "forces": {"__ndarray__": [[78, 3], "float64", [0.097435, 0.104767, -0.070364, -0.12924, 0.113318, -0.109755, -0.132199, -0.042883, -0.124565, -0.194534, -0.051277, -0.152018, 0.047578, -0.037683, 0.037659, 0.019527, -0.063494, -0.064202, -0.291765, -0.127144, 0.051573, -0.084592, -0.041852, -0.262563, -0.177329, -0.144724, 0.072388, 0.021322, 0.072483, 0.060733, -0.141035, 0.17461, -0.020802, 0.044756, 0.122874, 0.097254, -0.147883, 0.112207, -0.085391, 0.068065, 0.103678, -0.131937, 0.063444, -0.220589, -0.223565, -0.028472, -0.156826, 0.041464, 0.074205, 0.067613, 0.011135, 0.22829, -0.09232, 0.134849, 0.077451, -0.031765, -0.1092, -0.051879, 0.162265, -0.097031, 0.23986, 0.00448, -0.092379, -0.031274, -0.060175, -0.155886, 0.076758, -0.025357, -0.038478, 0.08944, -0.076364, 0.0047, -0.275883, 0.063309, -0.022688, -0.099032, -0.074802, -0.023747, 0.089771, 0.106069, 0.222612, -0.104508, -0.007591, -0.050656, -0.096047, -0.173781, -0.073852, 0.115404, 0.204284, 0.085749, 0.117832, 0.085684, 0.300965, 0.166479, -0.167814, 0.043755, -0.099713, 0.052057, -0.10621, -0.065586, 0.062008, -0.170619, -0.119065, 0.058056, 0.102899, -0.09768, -0.131951, -0.227848, 0.09477, 0.008746, 0.40839, -0.13179, 0.120902, -0.020063, 0.320446, 0.154053, 0.103432, -0.066716, -0.056132, 0.132448, 0.107297, 0.155365, 0.127566, 0.209838, 0.045226, 0.09695, 0.112016, 0.238693, -0.103397, -0.181651, -0.086449, 0.140687, -0.229478, -0.064454, 0.040003, 0.07137, 0.237187, -0.087428, 0.019726, 0.20024, 0.368751, 0.147696, -0.005038, -0.014995, 0.110549, -0.102694, -0.004075, -0.188052, 0.096606, 0.094988, 0.150016, -0.118863, 0.084192, 0.312481, 0.15591, 0.179583, 0.151999, -0.322461, -0.248499, -0.07941, -0.315443, 0.019526, -0.018772, -0.076564, 0.095083, -0.271232, 0.24546, -0.097638, -0.314312, 0.071934, -0.195575, 0.008615, -0.036858, -0.073358, 0.210062, 0.125743, -0.258472, -0.004789, -0.102469, -0.136141, 0.074171, -0.082197, 0.103509, 0.041, -0.345237, 0.272909, -0.042831, -0.063652, 0.38887, 0.078099, -0.138814, 0.124551, -0.079349, -0.136417, -0.202944, 0.225926, -0.116386, -0.079901, -0.03538, 0.122304, -0.018029, -0.341712, 0.004919, 0.074666, -0.003093, 0.131189, 0.142687, 0.042535, 0.04278, -0.042739, 0.216328, 0.017061, -0.039056, -0.01795, 0.125058, -0.27369, 0.277607, 0.504423, -0.106601, -0.295962, 0.000381, 0.163282, 0.160727, 0.036398, 0.118758, 0.248819, -0.229777, -0.120912, -0.320331, -0.453307, 0.110513, -0.039186, 0.071268, -0.121815]]}, "free_energy": -593.78408303, "key_value_pairs": {"perms_num": 1}, "mtime": 25.58503484400416, "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", [3.66349, 7.85585, 9.53855, 5.50591, 10.66206, 4.8072, 13.15569, 10.19293, 7.69514, 13.21939, 7.89862, 7.7137, 5.26166, 5.20498, 7.64609, 4.76898, 12.26975, 7.82674, 5.02259, 8.87323, 12.27049, 8.02006, 7.29833, 13.24212, 8.24466, 4.12581, 9.48489, 11.06721, 12.17361, 6.0364, 9.48558, 5.63633, 5.12065, 6.9303, 7.8279, 4.04663, 6.05507, 4.69439, 9.69661, 5.46493, 11.97259, 11.1637, 9.11084, 12.08402, 4.82664, 4.0642, 9.85311, 6.23383, 4.28345, 7.62182, 6.02013, 6.00912, 12.5514, 5.94753, 6.12023, 11.32327, 10.54184, 5.06114, 9.4826, 9.19913, 5.48729, 9.96723, 10.4324, 5.65272, 11.60411, 7.91319, 6.43802, 11.91281, 9.15296, 5.18976, 10.15942, 7.99498, 7.76704, 12.20612, 9.08888, 6.45354, 11.70344, 6.50914, 7.50899, 11.19218, 11.15468, 5.75887, 8.8433, 11.44745, 5.0588, 9.55868, 6.63576, 4.74712, 7.99319, 9.28612, 8.42712, 11.80528, 10.31501, 6.06994, 10.37611, 5.70347, 5.60394, 7.63609, 10.50358, 7.15481, 8.91293, 12.03903, 5.14215, 7.99105, 6.64052, 7.93899, 10.04633, 11.89408, 7.95072, 11.90533, 6.65233, 8.53007, 12.20169, 7.85573, 5.11583, 7.32601, 8.01919, 7.2811, 9.59625, 5.29472, 9.79502, 11.45422, 10.28304, 6.50516, 6.63461, 10.43709, 9.36088, 9.65586, 11.84794, 9.93839, 11.88636, 7.87009, 9.02921, 11.40656, 5.69242, 8.05852, 7.69154, 12.19622, 6.43909, 7.39582, 6.09869, 5.90794, 6.04295, 7.99188, 8.5682, 10.02889, 5.33985, 10.27802, 10.39008, 11.05616, 7.28367, 8.08132, 5.07373, 10.53099, 11.46631, 9.03647, 7.73431, 6.63542, 11.18451, 6.57645, 5.59675, 9.33572, 9.45584, 8.2607, 11.91845, 10.4082, 11.42469, 6.51106, 6.88639, 6.35755, 6.87005, 8.75716, 7.72141, 5.27202, 11.52388, 10.41745, 9.09121, 9.46462, 8.87614, 5.39815, 8.10551, 5.20281, 9.29644, 11.33186, 9.73199, 10.28397, 8.70588, 5.98059, 10.4536, 10.42116, 7.57878, 11.16062, 11.15455, 10.11518, 6.68826, 8.22418, 5.90314, 6.86903, 9.25072, 6.43071, 5.8637, 12.12855, 9.81323, 7.85256, 11.40495, 8.29992, 10.34043, 10.06776, 6.39534, 10.45451, 10.72439, 8.95985, 6.1005, 8.84156, 5.51076, 8.03648, 11.22402, 7.7764, 6.7738, 11.68447, 7.56396, 9.18846, 10.21086, 5.95438, 8.02862, 10.80996, 6.41339, 9.2136, 10.45686, 6.6585, 6.78171, 12.16975, 8.19394, 7.90498]]}, "stress": {"__ndarray__": [[6], "float64", [0.0010078976181750062, -2.432940257269294e-05, 0.000523462887369577, -0.00018721406623086834, -7.685170186700057e-05, 7.801886407354073e-07]]}, "unique_id": "4cacc7f2ade47b9d925f0002fb8b0e5d", "user": "mse-gucc"}, "ids": [1], "nextid": 2}