{"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": 20.63617297486203, "energy": -596.33258909, "forces": {"__ndarray__": [[78, 3], "float64", [0.002223, -0.001818, 0.003323, 0.00558, -0.003437, -0.00229, -0.002536, -0.001459, 0.000388, 0.003067, 0.001242, -0.003016, 0.000224, 0.000993, 0.00156, -0.000625, 0.001001, -0.00218, 0.001134, -0.000459, -0.00058, 0.005171, -0.001224, 0.000606, 0.002156, -0.001654, -0.000973, -0.001134, 0.000459, 0.00058, -0.002156, 0.001654, 0.000973, -0.005171, 0.001224, -0.000606, 0.002536, 0.001459, -0.000388, 0.000625, -0.001001, 0.00218, -0.000224, -0.000993, -0.00156, -0.003067, -0.001242, 0.003016, -0.002223, 0.001818, -0.003323, -0.00558, 0.003437, 0.00229, -0.00034, 0.000854, -0.001327, -0.011652, 0.00236, 0.002672, -0.000735, 0.000377, -0.002017, 0.000418, -0.000967, -0.000177, -0.002225, 0.000735, 0.003785, 0.002223, 0.002389, 0.000234, 0.000717, -0.000283, 0.003338, -0.00397, -0.003971, -0.000272, 0.003085, 0.00045, -0.006036, -0.00073, -0.004926, -0.003996, 0.003619, 0.004771, -0.003369, 0.004341, -0.001363, -0.000564, 6.3e-05, -0.0019, 0.002573, 0.002013, 0.001616, -0.000608, 0.000292, 0.001642, -0.001281, 0.001431, -0.001747, -0.00075, 0.001837, -0.001993, 0.001313, -0.002743, 0.001487, -0.00011, 0.001767, 0.000856, 0.00199, 0.000189, -0.002244, -0.000154, -0.00146, 0.003251, -0.000537, -0.001597, 0.002017, 0.000128, -0.003134, -0.000209, 0.002134, -0.002942, 0.003026, 0.001024, 0.000104, -7.2e-05, -0.002346, -0.000183, 0.000346, -0.003035, 0.000118, 0.001173, 0.00157, 0.002191, 0.000542, 0.002698, 0.001257, -0.000815, -0.00085, 0.003824, -0.000572, -0.000656, -0.002191, -0.000542, -0.002698, -0.001257, 0.000815, 0.00085, -0.000104, 7.2e-05, 0.002346, -0.003824, 0.000572, 0.000656, -0.000118, -0.001173, -0.00157, 0.000183, -0.000346, 0.003035, 0.001597, -0.002017, -0.000128, 0.002942, -0.003026, -0.001024, 0.003134, 0.000209, -0.002134, 0.002743, -0.001487, 0.00011, 0.00146, -0.003251, 0.000537, -0.001431, 0.001747, 0.00075, -0.000189, 0.002244, 0.000154, -0.001837, 0.001993, -0.001313, -0.001767, -0.000856, -0.00199, -0.002013, -0.001616, 0.000608, -0.000292, -0.001642, 0.001281, -6.3e-05, 0.0019, -0.002573, -0.003085, -0.00045, 0.006036, -0.004341, 0.001363, 0.000564, -0.003619, -0.004771, 0.003369, 0.00397, 0.003971, 0.000272, 0.00073, 0.004926, 0.003996, -0.000717, 0.000283, -0.003338, 0.000735, -0.000377, 0.002017, -0.002223, -0.002389, -0.000234, 0.002225, -0.000735, -0.003785, -0.000418, 0.000967, 0.000177, 0.00034, -0.000854, 0.001327, 0.011652, -0.00236, -0.002672]]}, "free_energy": -596.33436908, "key_value_pairs": {"perms_num": 2}, "mtime": 25.159929353272748, "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", [7.33086, 13.27163, 12.71844, 5.11986, 10.84229, 10.8273, 6.03456, 11.55129, 12.69477, 6.77779, 13.71603, 8.99551, 7.65345, 14.37748, 10.84829, 5.46248, 11.95721, 9.01617, 8.26791, 9.99771, 14.62515, 5.88228, 9.04151, 7.45095, 10.50746, 14.84295, 9.18553, 11.73209, 10.00229, 5.37485, 9.49254, 5.15705, 10.81447, 14.11772, 10.95849, 12.54905, 13.96544, 8.44871, 7.30523, 14.53752, 8.04279, 10.98383, 12.34655, 5.62252, 9.15171, 13.22221, 6.28397, 11.00449, 12.66914, 6.72837, 7.28156, 14.88014, 9.15771, 9.1727, 7.8041, 12.55763, 12.02718, 6.20739, 10.8034, 10.66057, 6.87023, 11.28794, 12.02404, 7.40456, 12.87852, 9.33809, 8.06586, 13.36738, 10.68305, 6.45995, 11.59886, 9.32314, 9.58391, 13.47222, 10.61555, 8.42965, 12.58648, 8.25963, 9.19582, 12.25242, 12.54507, 7.54274, 10.03141, 12.56337, 7.0312, 10.74298, 8.19941, 6.61608, 9.34706, 10.55577, 10.17644, 12.93027, 11.72424, 8.06387, 11.37372, 7.55977, 7.2911, 8.94422, 11.77077, 8.65476, 10.00894, 13.58585, 6.80156, 9.25959, 8.03219, 9.57558, 11.19422, 13.30584, 9.70948, 13.03405, 8.19909, 10.38345, 13.75538, 9.36448, 6.79226, 8.6236, 9.42058, 9.04154, 10.68438, 6.74515, 11.56554, 12.52746, 11.77245, 8.08839, 7.73666, 11.7906, 10.96534, 10.73804, 13.26778, 11.73525, 13.01373, 9.39024, 10.70872, 12.2712, 7.44978, 9.63095, 8.845, 13.31749, 8.04428, 8.56971, 7.43272, 7.67987, 7.46038, 9.43356, 10.36905, 11.155, 6.68251, 11.95572, 11.43029, 12.56728, 9.03466, 9.26196, 6.73222, 12.32013, 12.53962, 10.56644, 9.29128, 7.7288, 12.55022, 8.26475, 6.98627, 10.60976, 10.95846, 9.31562, 13.25485, 11.91161, 12.26334, 8.2094, 8.43446, 7.47254, 8.22755, 10.42442, 8.80578, 6.69416, 13.20774, 11.3764, 10.57942, 11.34524, 9.99106, 6.41415, 9.61655, 6.24462, 10.63552, 13.19844, 10.74041, 11.96781, 10.29052, 6.96595, 11.80091, 11.93613, 8.62628, 12.44023, 12.7089, 11.05578, 8.22923, 9.82356, 7.06973, 8.27576, 10.80418, 7.74758, 7.45493, 13.38392, 10.65294, 9.44423, 12.9688, 9.25702, 11.80059, 11.57035, 7.41352, 11.74037, 12.45726, 9.96859, 7.43663, 10.41609, 6.52778, 9.38445, 13.12977, 8.71206, 7.97596, 13.54005, 8.40114, 10.67686, 11.93414, 6.63262, 9.31695, 12.59544, 7.12148, 10.66191, 12.1959, 7.44237, 7.97282, 13.79261, 9.1966, 9.33943]]}, "stress": {"__ndarray__": [[6], "float64", [0.00010054447050885341, 9.073905967209082e-05, 0.00010675477208910725, 1.0298490057707376e-06, -2.155193101167489e-05, -2.559642892524724e-05]]}, "unique_id": "6e7e2b5ffbc83e5509669450579367e9", "user": "mse-gucc"}, "ids": [1], "nextid": 2}