{"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": 20.63615821260445, "energy": -611.21985159, "forces": {"__ndarray__": [[84, 3], "float64", [0.078582, -0.18925, -0.120747, 0.184674, -0.071317, -0.101842, 0.131832, -0.049673, -0.067784, 0.168962, -0.125234, 0.041149, 0.104798, -0.127402, -0.090475, 0.171112, -0.129381, 0.048535, 0.188222, -0.068078, -0.108124, 0.183425, -0.112231, 0.042644, 0.145666, -0.137257, -0.086986, 0.124023, -0.099521, 0.023042, 0.111349, -0.11751, -0.011985, 0.164546, -0.06827, -0.045051, -0.152227, 0.009675, -0.160588, 0.014525, 0.182763, 0.006201, -0.064153, 0.142342, -0.158354, -0.049556, 0.033307, 0.133075, -0.1626, -0.068408, 0.032749, -0.061104, 0.018907, 0.175025, 0.038072, -0.069311, 0.135676, -0.059021, -0.094439, -0.131221, 0.084313, -0.013477, 0.133439, 0.10907, 0.132492, -0.112268, -0.046927, -0.101716, -0.055714, 0.122146, 0.108013, -0.036131, 0.172074, 0.272587, 0.004153, -0.058059, -0.127004, 0.344546, -0.251726, -0.197175, -0.001762, -0.196792, -0.084978, -0.256135, 0.066931, 0.08676, 0.371739, 0.043438, 0.155916, -0.341241, -0.122283, -0.080364, -0.357912, 0.147409, 0.139442, 0.34394, -0.159865, -0.324463, -0.004431, 0.276448, 0.279107, 0.080577, -0.155719, -0.218936, 0.380289, 0.009336, 0.213328, -0.268075, -0.011229, -0.10913, -0.14956, 0.071065, -0.172058, 0.135158, 0.075014, 0.22325, -0.209954, -0.325373, -0.194184, -0.129311, 0.031328, 0.411912, -0.280299, 0.123793, 0.309839, -0.078099, -0.190085, -0.200525, -0.170617, -0.022218, 0.079336, 0.293861, -0.044806, 0.02816, 0.351887, -0.170813, 0.089746, 0.159255, -0.130557, -0.00571, 0.036853, 0.074804, 0.002683, 0.022845, -0.143497, 0.180135, -0.122747, -0.043539, -0.117818, 0.19877, -0.07464, -0.155705, 0.079689, -0.265976, -0.047211, -0.198211, 0.058156, 0.204755, 0.010851, 0.078423, 0.101139, 0.193573, 0.118231, -0.074092, -0.098676, 0.148315, -0.015868, 0.016738, 0.194529, 0.00547, -0.030767, 0.090821, 0.083676, 0.014235, 0.021588, -0.117617, 0.001844, 0.123953, -0.178869, -0.039272, -0.053946, 0.080482, -0.082581, -0.320159, 0.063404, -0.004773, -0.138603, 0.141576, 0.165776, -0.293808, 0.031431, -0.121716, -0.002407, 0.224535, 0.038633, -0.046671, 0.235909, -0.039306, -0.388271, -0.035805, -0.066696, -0.097499, 0.081058, 0.196563, -0.122994, 0.091785, 0.264633, -0.113965, 0.1159, 0.513216, 0.175065, 0.362602, -0.042535, -0.324632, -0.141247, -0.244233, 0.095366, -0.069341, 0.0717, -0.043881, -0.127922, -0.139021, 0.069653, 0.055722, -0.090749, -0.022073, -0.138436, -0.160025, -0.049403, -0.002875, -0.109008, 0.112397, -0.039356, 0.064124, 0.032869, -0.24347, -0.034476, 0.145233, 0.00888, -0.039083, 0.101168, -0.085851, 0.234281, -0.047455, -0.21506, -0.140159, 0.115244, 0.089636, -0.134485, 0.130566, 0.085885, 0.111922]]}, "free_energy": -611.39450018, "key_value_pairs": {"perms_num": 5}, "mtime": 25.68799239920299, "numbers": {"__ndarray__": [[84], "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, 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__": [[84, 3], "float64", [7.45709, 13.2741, 12.73042, 5.16817, 10.73308, 10.85853, 6.11077, 11.40739, 12.7286, 6.83445, 13.66323, 8.8994, 7.81131, 14.37034, 10.85574, 5.54343, 11.88187, 8.89426, 8.07475, 9.86965, 14.56413, 5.91108, 9.23386, 7.31194, 9.52086, 11.86349, 14.56799, 9.47337, 14.13726, 7.31185, 10.51162, 14.8953, 9.41032, 5.50416, 7.99939, 9.41524, 10.40576, 11.6893, 5.41001, 12.61357, 12.07906, 13.60275, 8.52102, 9.08926, 5.40227, 13.1404, 13.68094, 10.88641, 8.82886, 6.86813, 13.59599, 7.4662, 5.87144, 10.87251, 10.57609, 8.22142, 5.33434, 14.5683, 11.96859, 10.74547, 11.86777, 10.00745, 5.33643, 9.53419, 5.04321, 10.73501, 14.20462, 10.86124, 12.61694, 10.47038, 5.72778, 12.60864, 7.83052, 12.51706, 11.99847, 6.26041, 10.79235, 10.63869, 6.94199, 11.28441, 11.99628, 7.44676, 12.84436, 9.34712, 8.09289, 13.31338, 10.63905, 6.50844, 11.55361, 9.34886, 9.59792, 13.16956, 10.4191, 8.60875, 12.45234, 8.43079, 9.21645, 12.00655, 12.39685, 7.85529, 10.12282, 12.38973, 7.24889, 10.56374, 8.44049, 6.8709, 9.40519, 10.40777, 10.2146, 12.56951, 11.5525, 8.34293, 11.2087, 7.79394, 7.62351, 8.99858, 11.54895, 8.70457, 9.98164, 13.64754, 6.79352, 9.17715, 7.99508, 9.61297, 11.23685, 13.648, 9.78501, 13.31101, 7.99313, 10.44485, 13.78615, 9.3155, 6.53883, 8.40318, 9.31074, 9.11299, 10.64355, 6.79521, 11.5778, 12.44134, 11.73465, 8.16, 7.74355, 11.73412, 11.01801, 10.68777, 13.38348, 11.78948, 13.06443, 9.35409, 10.80503, 12.34632, 7.39104, 9.66179, 8.81877, 13.38639, 8.02238, 8.50605, 7.38816, 7.64204, 7.35018, 9.34961, 10.43648, 11.24733, 6.42421, 12.12671, 11.51316, 12.78335, 8.94735, 9.19517, 6.41742, 12.54327, 12.77951, 10.63266, 9.21816, 7.50872, 12.78053, 8.13641, 6.72166, 10.63043, 10.96458, 9.29875, 13.25223, 11.92913, 12.2605, 8.22073, 8.45046, 7.46545, 8.21439, 10.45498, 8.67243, 6.33476, 13.5528, 11.54673, 10.64178, 11.40083, 9.97961, 6.33606, 9.63028, 6.14084, 10.63957, 13.28772, 10.73809, 12.015, 10.31295, 6.64143, 12.0091, 11.95226, 8.58017, 12.49288, 12.76607, 11.09513, 8.22496, 9.81612, 7.02525, 8.22152, 10.77115, 7.69122, 7.41007, 13.43532, 10.71157, 9.41367, 12.9718, 9.29246, 11.82007, 11.59116, 7.39049, 11.82022, 12.43289, 9.981, 7.41498, 10.38612, 6.51475, 9.40863, 12.78891, 8.84182, 8.16583, 13.18213, 8.59584, 10.60599, 11.72812, 6.9715, 9.41147, 12.32029, 7.4078, 10.60696, 11.96718, 7.70246, 8.16456, 13.41338, 9.29205, 9.41438]]}, "stress": {"__ndarray__": [[6], "float64", [0.0005959704988849629, 0.0005038832732416812, 0.0003672004648939638, 6.597275146058604e-05, -2.0821674443946552e-05, -0.00018894920576786387]]}, "unique_id": "5bf85a483452982845145ff13aa27228", "user": "mse-gucc"}, "ids": [1], "nextid": 2}