{"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": 20.636159272885067, "energy": -612.6159136, "forces": {"__ndarray__": [[84, 3], "float64", [0.007758, 0.008099, 0.038515, 0.01421, -0.024536, -0.01246, -0.042265, 0.015348, -0.00901, 0.046892, -0.062728, 0.026469, 0.003578, -0.013661, 0.031227, 0.026248, 0.009318, -0.008949, -0.008392, 0.020825, -0.021911, 0.005887, -0.014601, 0.008849, -0.003578, -0.013661, -0.031227, -0.026248, 0.009318, 0.008949, -0.01496, 0.011259, -0.00313, 0.070679, 0.043473, 0.011287, -0.046892, -0.062728, -0.026469, -0.007758, 0.008099, -0.038515, 0.01496, 0.011259, 0.00313, 0.008392, 0.020825, 0.021911, 0.016505, -0.032732, 0.028392, -0.01137, 0.044393, -0.003772, 0.042265, 0.015348, 0.00901, 0.01137, 0.044393, 0.003772, -0.01421, -0.024536, 0.01246, -0.016505, -0.032732, -0.028392, -0.005887, -0.014601, -0.008849, -0.070679, 0.043473, -0.011287, -0.047396, 0.01587, 0.024997, -0.051865, 0.018705, 0.018165, 0.002621, 0.02649, 0.011241, -0.110541, -0.003561, -0.070427, 0.10836, -0.024478, -0.093989, 0.078076, 0.026249, 0.020146, -0.091153, -0.042261, 0.155217, -0.007936, 0.07575, 0.004313, -0.024611, 0.010427, 0.031977, 0.059558, -0.094319, -0.020919, -0.115694, 0.116098, 0.085875, -0.03509, 0.049918, -0.111638, -0.075046, -0.043474, -0.027378, 0.116952, -0.036996, -0.027081, 0.062939, 0.099556, 0.101855, 0.070016, -0.025627, 0.038011, 0.060643, -0.161087, 0.007463, -0.056741, -0.043269, -0.044152, 0.075046, -0.043474, 0.027378, 0.091153, -0.042261, -0.155217, 0.00114, -0.00934, 0.031823, -0.060337, 0.231311, -0.016392, 0.007936, 0.07575, -0.004313, 0.031108, -0.065477, -0.070219, 0.060337, 0.231311, 0.016392, -0.10836, -0.024478, 0.093989, 0.024611, 0.010427, -0.031977, -0.021766, -0.019317, 0.005091, -0.100416, -0.103343, 0.048323, -0.112672, 0.0144, -0.08403, 0.056741, -0.043269, 0.044152, -0.116952, -0.036996, 0.027081, 0.108372, -0.065764, -0.005156, 0.110541, -0.003561, 0.070427, 0.037395, 0.027117, -4.6e-05, -0.026492, 0.076525, 0.017493, -0.108372, -0.065764, 0.005156, 0.047396, 0.01587, -0.024997, 0.036357, 0.029992, 0.036834, 0.021766, -0.019317, -0.005091, -0.078076, 0.026249, -0.020146, -0.070016, -0.025627, -0.038011, 0.014111, -0.030521, -0.040105, 0.115694, 0.116098, -0.085875, 0.033247, -0.054033, 0.021511, 0.100416, -0.103343, -0.048323, -0.002621, 0.02649, -0.011241, -0.033247, -0.054033, -0.021511, -0.037395, 0.027117, 4.6e-05, 0.051865, 0.018705, -0.018165, -0.060643, -0.161087, -0.007463, -0.036357, 0.029992, -0.036834, -0.059558, -0.094319, 0.020919, -0.014111, -0.030521, 0.040105, -0.062939, 0.099556, -0.101855, -0.00114, -0.00934, -0.031823, 0.026492, 0.076525, -0.017493, 0.112672, 0.0144, 0.08403, -0.031108, -0.065477, 0.070219, 0.03509, 0.049918, 0.111638]]}, "free_energy": -612.6350428, "key_value_pairs": {"perms_num": 6}, "mtime": 25.33641840463463, "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", [7.13825, 13.46659, 12.33304, 5.16969, 11.05591, 10.74031, 6.07625, 11.46355, 12.84945, 6.69249, 13.79186, 9.24057, 7.93873, 13.53647, 7.23882, 8.99232, 13.18447, 13.71732, 8.1119, 9.98143, 14.72417, 5.46143, 8.26378, 9.1294, 12.06127, 13.53647, 12.76118, 11.00768, 13.18447, 6.28268, 9.66655, 8.19692, 14.58541, 6.66765, 6.22637, 9.25987, 13.30751, 13.79186, 10.75943, 12.86175, 13.46659, 7.66696, 10.33345, 8.19692, 5.41459, 11.8881, 9.98143, 5.27583, 9.15042, 5.07234, 10.79339, 10.4409, 5.75931, 12.60917, 13.92375, 11.46355, 7.15055, 9.5591, 5.75931, 7.39083, 14.83031, 11.05591, 9.25969, 10.84958, 5.07234, 9.20661, 14.53857, 8.26378, 10.8706, 13.33235, 6.22637, 10.74013, 7.73552, 12.60002, 11.99022, 6.26166, 10.8641, 10.71793, 6.88873, 11.30551, 12.11523, 7.41494, 12.95547, 9.32866, 8.2071, 12.81847, 10.56939, 6.91195, 11.53666, 9.5245, 9.60791, 13.02671, 10.59575, 8.34194, 12.84624, 8.00165, 9.08391, 12.51787, 12.8366, 7.74039, 10.12369, 12.52369, 7.29617, 10.71652, 8.41489, 6.60547, 9.3605, 10.63186, 10.16294, 12.98624, 11.83644, 8.1925, 11.40536, 7.58241, 7.50316, 9.07055, 11.60669, 8.58558, 9.94998, 13.72476, 7.18921, 9.32518, 8.34928, 9.4487, 11.10676, 13.25666, 9.83706, 12.98624, 8.16356, 10.39209, 13.02671, 9.40425, 6.50807, 8.48558, 9.40153, 9.20728, 10.66725, 6.95491, 11.65806, 12.84624, 11.99835, 8.32741, 7.90468, 11.57303, 10.79272, 10.66725, 13.04509, 11.7929, 12.81847, 9.43061, 10.91609, 12.51787, 7.1634, 9.56966, 8.66685, 13.591, 8.21915, 8.61169, 7.70754, 7.34605, 7.09498, 9.381, 10.5513, 11.10676, 6.74334, 11.8075, 11.40536, 12.41759, 9.12448, 9.26925, 6.86884, 12.58506, 12.95547, 10.67134, 9.28021, 7.65367, 12.50751, 8.37767, 7.05957, 10.43828, 10.87552, 9.26925, 13.13116, 12.26448, 12.60002, 8.00978, 8.436, 7.35616, 8.35925, 10.43034, 8.66685, 6.409, 13.08805, 11.53666, 10.4755, 11.41442, 9.94998, 6.27524, 9.53077, 6.0965, 10.61829, 12.70383, 10.71652, 11.58511, 10.26903, 6.61914, 11.92913, 11.78085, 8.61169, 12.29246, 13.11127, 11.30551, 7.88477, 9.73097, 6.61914, 8.07087, 10.71979, 7.65367, 7.49249, 13.73834, 10.8641, 9.28207, 12.81079, 9.32518, 11.65072, 11.564, 7.35616, 11.64075, 12.25961, 10.12369, 7.47631, 10.46923, 6.0965, 9.38171, 12.49684, 9.07055, 8.39331, 13.49193, 8.48558, 10.59847, 11.62233, 7.05957, 9.56172, 12.65395, 7.09498, 10.619, 11.67259, 7.90468, 8.42697, 13.39453, 9.3605, 9.36814]]}, "stress": {"__ndarray__": [[6], "float64", [0.00012449938253399336, 6.0530155502815836e-05, 0.00017106728212220833, -0.0, 4.32474167332451e-05, -0.0]]}, "unique_id": "fa774089e3d5f57ef05807f6ab33a751", "user": "mse-gucc"}, "ids": [1], "nextid": 2}