{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.646119364, 0.091559783, 0.041950647, 0.092076501, 17.25517022, 0.312851459, 0.040452124, 0.311935656, 15.970349517]]}, "ctime": 20.602649737794483, "energy": -595.46051604, "forces": {"__ndarray__": [[78, 3], "float64", [0.094855, -0.03108, 0.148073, 0.066758, 0.131962, -0.166252, -0.163988, 0.073318, 0.186193, 0.12393, 0.072916, 0.061208, 0.016943, 0.010116, -0.041405, -0.023318, 0.110302, -0.080151, 0.027165, -0.023221, 0.069589, -0.058447, -0.096211, 0.008221, 0.0825, -0.165492, 0.116666, 0.018011, -0.048769, -0.03913, 0.075237, -0.258664, -0.129862, 0.199705, 0.076922, 0.173744, -0.435285, -0.207894, -0.095264, -0.112713, -0.120794, -0.012759, 0.246153, 0.103734, -0.024997, 0.100376, -0.064074, 0.026886, -0.041632, 0.112127, 0.025345, 0.205188, 0.530519, 0.100874, 0.486383, -0.050639, 0.40821, -0.058777, 0.145097, 0.3085, -0.242929, 0.219813, -0.258685, -0.188948, -0.078833, 0.15298, -0.299769, -0.189015, 0.099271, -0.171967, 0.345794, -0.31921, 0.033217, 0.200571, -0.412799, -0.14595, -0.363569, -0.202833, -0.178335, -0.097375, -0.079859, 0.045351, 0.061468, 0.031757, 0.262936, 0.61194, 0.03638, -0.26043, -0.188574, -0.009096, -0.294321, -0.415686, 0.199807, 0.158286, 0.303733, -0.064567, 0.045193, -0.371227, 0.14275, -0.119261, -0.059124, -0.158901, 0.350136, -0.211278, 0.219563, -0.153352, -0.358408, 0.011362, -0.042757, 0.142102, -0.056045, 0.294768, 0.143875, 0.262023, -0.149939, 0.067454, 0.028694, 0.063279, -0.063734, 0.104666, -0.114287, 0.154583, -0.046561, -0.110275, 0.146135, -0.19443, -0.06912, -0.174196, -0.302466, -0.007476, -0.03519, -0.418191, 0.355824, 0.074078, -0.0049, 0.092313, 0.081897, -0.098995, 0.078592, -0.193105, -0.029043, 0.064364, -0.095162, 0.318217, -0.471142, -0.032795, 0.344481, 0.2417, -0.419776, 0.183771, 0.280529, -0.321711, -0.255723, 0.087839, 0.244704, -0.468757, 0.138036, 0.313042, 0.234575, -0.146111, -0.074465, -0.069531, 0.130307, 0.343262, 0.068274, 0.18538, 0.226978, 0.130213, -0.05411, 0.090495, -0.328754, 0.26726, 0.123895, 0.182182, -0.028537, -0.025007, 0.099031, 0.302145, -0.192457, -0.174931, -0.195587, 0.007608, -0.243856, -0.165763, 0.05796, 0.358701, -0.292843, -0.049112, 0.58193, -0.100757, -0.216308, 0.261173, -0.330257, 0.252098, -0.077358, -0.265552, 0.070333, -0.053923, -0.063279, -0.197958, -0.132887, 0.263378, 0.223901, -0.736623, 0.11696, 0.304777, 0.052088, 0.175027, -0.010842, -0.217209, -0.289161, 0.145581, 0.237866, 0.144298, 0.065239, 0.120227, 0.045515, -0.201223, -0.097793, -0.069074, -0.130827, 0.156093, 0.139297, -0.018517, -0.442286, -0.112154, -0.298251, 0.294826, -0.256048, -0.07831, -0.174841, 0.178515, -0.161451, 0.174465]]}, "free_energy": -595.57140603, "key_value_pairs": {"perms_num": 1}, "mtime": 25.160005293082655, "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", [11.44909, 6.78287, 11.74521, 9.63872, 10.46945, 3.51065, 12.36394, 8.85952, 4.50847, 6.68041, 5.30003, 5.56975, 7.79877, 12.17502, 11.76392, 6.91957, 12.54453, 5.57428, 6.9319, 8.70473, 12.64961, 4.22301, 8.04288, 8.85611, 12.96719, 7.10955, 5.78081, 5.97424, 5.68119, 10.52979, 9.20311, 3.99026, 7.31824, 10.32545, 9.69228, 12.78838, 4.82039, 8.07012, 5.48908, 6.03671, 12.10005, 10.46384, 13.25452, 10.59987, 9.09921, 8.24745, 10.47167, 12.88412, 11.48126, 5.45371, 5.57428, 9.41786, 13.04292, 10.6028, 6.771, 11.39652, 10.02995, 5.56917, 9.66833, 8.64438, 6.17462, 10.04412, 9.8253, 6.67211, 11.53256, 7.48498, 7.25537, 11.91945, 8.68378, 5.84911, 10.3528, 7.43959, 8.6073, 12.29091, 8.75226, 7.35234, 11.70186, 6.14014, 8.04876, 11.4307, 10.9976, 6.50735, 8.86259, 10.57593, 6.02783, 9.66666, 6.22258, 5.30894, 8.18879, 8.67295, 9.2011, 12.0851, 10.12976, 7.04105, 10.35212, 5.47256, 6.08416, 7.76073, 9.89469, 7.48525, 8.84181, 11.70595, 5.74811, 8.20443, 6.05737, 8.40286, 10.13461, 11.85244, 8.82801, 11.82625, 6.32573, 9.37122, 12.2268, 7.58272, 5.73975, 7.49715, 7.4196, 7.97912, 9.66158, 4.7457, 10.46387, 11.2901, 10.02791, 6.67471, 6.38993, 10.04254, 9.87465, 9.54699, 11.79581, 10.72562, 11.73601, 7.64557, 9.77484, 11.10881, 5.59741, 8.41807, 7.66353, 11.43165, 6.93814, 7.49376, 5.42402, 6.5225, 6.38876, 7.44056, 9.44843, 10.10121, 4.52907, 10.75916, 10.14437, 10.74591, 7.94504, 8.21319, 4.87946, 11.23982, 11.29612, 8.8414, 8.01877, 6.48175, 10.73659, 7.09619, 5.87215, 8.65478, 9.72482, 8.05712, 11.48491, 10.96604, 11.00592, 6.38646, 7.1915, 6.13815, 6.09785, 9.33372, 7.75476, 4.93095, 12.25626, 10.19197, 8.87439, 10.20455, 8.79843, 4.82387, 8.38651, 5.41312, 8.68761, 11.76131, 9.38484, 10.04667, 9.00216, 5.83617, 9.92291, 10.85118, 7.22212, 10.9218, 11.78691, 9.87377, 6.37925, 8.6641, 5.85442, 6.2758, 9.64043, 6.56446, 5.66794, 12.27759, 9.39487, 7.61094, 11.7501, 8.01431, 9.99937, 10.34345, 6.14898, 9.97867, 11.63491, 8.74932, 5.33949, 9.20462, 5.08106, 7.46462, 12.01637, 7.46485, 6.20011, 11.99464, 7.31521, 8.77173, 10.61602, 5.67426, 7.56109, 11.0952, 6.17586, 8.73123, 11.029, 6.24629, 6.20557, 12.26069, 8.01014, 7.58793]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0006353669044875381, -0.0009689630842477465, -0.0006909662677809062, 0.00038171821512076833, -1.7725885917508455e-05, -0.00031643202966402943]]}, "unique_id": "a068db8c13235ea3bb701c9aa5dd38a8", "user": "mse-gucc"}, "ids": [1], "nextid": 2}