{"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": 20.63615682981952, "energy": -616.68045945, "forces": {"__ndarray__": [[84, 3], "float64", [-0.00276, -0.003404, 0.001164, 0.002375, 0.000425, -0.003175, -0.001388, -0.002223, -0.000262, -0.002583, -0.006315, 0.002318, 0.002375, -0.000425, -0.003175, -0.00168, -0.002596, 0.001413, 0.00168, -0.002596, -0.001413, 0.003794, 0.001715, 0.002877, -0.00276, 0.003404, 0.001164, -0.003794, 0.001715, -0.002877, 0.001388, -0.002223, 0.000262, 0.002583, -0.006315, -0.002318, 0.003794, -0.001715, 0.002877, -0.002583, 0.006315, 0.002318, -0.001388, 0.002223, -0.000262, -0.003794, -0.001715, -0.002877, 0.00276, -0.003404, -0.001164, -0.00168, 0.002596, 0.001413, 0.00168, 0.002596, -0.001413, 0.002583, 0.006315, -0.002318, -0.002375, 0.000425, 0.003175, 0.001388, 0.002223, 0.000262, 0.00276, 0.003404, -0.001164, -0.002375, -0.000425, 0.003175, -0.002814, -0.004875, 0.002392, -0.000904, 0.003646, 0.007401, 0.003095, -0.004942, -0.002514, 0.001376, -0.000272, -0.011093, 0.00208, 0.003071, -0.006568, 0.005203, 0.003232, -0.005571, -0.00031, 0.001767, -0.000418, -0.008435, 0.000245, 0.008173, 0.000598, 0.001476, 0.003211, -0.005642, -0.0, -0.017878, 0.002038, -0.005046, -0.000197, -0.000904, -0.003646, 0.007401, 0.004121, 0.001748, -0.006154, -0.005388, 0.002275, 0.005928, 0.003095, 0.004942, -0.002514, -0.00069, -0.0, -0.002623, 0.002038, 0.005046, -0.000197, -7.4e-05, 0.004957, 0.000187, -0.004121, 0.001748, 0.006154, 0.00031, 0.001767, 0.000418, 0.005203, -0.003232, -0.005571, 0.008279, -0.003192, -0.003661, 0.008435, 0.000245, -0.008173, -0.002814, 0.004875, 0.002392, -0.008279, -0.003192, 0.003661, -0.00208, 0.003071, 0.006568, -0.000598, 0.001476, -0.003211, -7.4e-05, -0.004957, 0.000187, -0.005388, -0.002275, 0.005928, 0.001376, 0.000272, -0.011093, 7.4e-05, 0.004957, -0.000187, 0.005388, 0.002275, -0.005928, 0.008279, 0.003192, -0.003661, -0.001376, -0.000272, 0.011093, 0.000598, -0.001476, 0.003211, 0.00208, -0.003071, -0.006568, -0.008279, 0.003192, 0.003661, 0.002814, -0.004875, -0.002392, -0.008435, -0.000245, 0.008173, 7.4e-05, -0.004957, -0.000187, -0.005203, 0.003232, 0.005571, 0.00069, -0.0, 0.002623, -0.00031, -0.001767, -0.000418, -0.002038, -0.005046, 0.000197, 0.004121, -0.001748, -0.006154, 0.005388, -0.002275, -0.005928, -0.003095, -0.004942, 0.002514, -0.004121, -0.001748, 0.006154, -0.000598, -0.001476, -0.003211, 0.000904, 0.003646, -0.007401, -0.002038, 0.005046, 0.000197, 0.008435, -0.000245, -0.008173, 0.005642, -0.0, 0.017878, 0.00031, -0.001767, 0.000418, -0.003095, 0.004942, 0.002514, -0.005203, -0.003232, 0.005571, -0.00208, -0.003071, 0.006568, -0.001376, 0.000272, 0.011093, 0.002814, 0.004875, -0.002392, 0.000904, -0.003646, -0.007401]]}, "free_energy": -616.82171195, "key_value_pairs": {"perms_num": 8}, "mtime": 25.083411678346994, "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", [7.09938, 13.14773, 12.54607, 5.20943, 11.16561, 10.87208, 7.68316, 14.26526, 10.67082, 9.01573, 13.14804, 13.73071, 5.20943, 8.83439, 10.87208, 10.43379, 14.2639, 12.37188, 9.56621, 14.2639, 7.62812, 8.64212, 11.1649, 5.32784, 7.09938, 6.85227, 12.54607, 11.35788, 11.1649, 14.67216, 12.31684, 14.26526, 9.32918, 10.98427, 13.14804, 6.26929, 8.64212, 8.8351, 5.32784, 9.01573, 6.85196, 13.73071, 7.68316, 5.73474, 10.67082, 11.35788, 8.8351, 14.67216, 12.90062, 13.14773, 7.45393, 10.43379, 5.7361, 12.37188, 9.56621, 5.7361, 7.62812, 10.98427, 6.85196, 6.26929, 14.79057, 11.16561, 9.12792, 12.31684, 5.73474, 9.32918, 12.90062, 6.85227, 7.45393, 14.79057, 8.83439, 9.12792, 7.82687, 12.5164, 11.99836, 6.23444, 10.80228, 10.67407, 7.22166, 11.16676, 11.77202, 7.67798, 12.49643, 9.4281, 8.13891, 13.25702, 10.63254, 6.82341, 11.41898, 9.43045, 9.64659, 13.37817, 10.57015, 8.4521, 12.49577, 8.17898, 9.18002, 12.51645, 12.83518, 7.72646, 10.0, 12.31543, 7.09755, 10.68473, 8.20556, 6.23444, 9.19772, 10.67407, 10.26364, 13.25588, 11.9466, 8.07362, 11.41745, 7.41465, 7.22166, 8.83324, 11.77202, 8.94127, 10.0, 13.06529, 7.09755, 9.31527, 8.20556, 9.6529, 11.16676, 13.27471, 9.73636, 13.25588, 8.0534, 10.35341, 13.37817, 9.42985, 6.82341, 8.58102, 9.43045, 8.92411, 10.80204, 6.33334, 11.5479, 12.49577, 11.82102, 7.82687, 7.4836, 11.99836, 11.07589, 10.80204, 13.66666, 11.86109, 13.25702, 9.36746, 10.81998, 12.51645, 7.16482, 9.6529, 8.83324, 13.27471, 8.07362, 8.58255, 7.41465, 7.67798, 7.50357, 9.4281, 10.3471, 11.16676, 6.72529, 11.92638, 11.41745, 12.58535, 8.92411, 9.19796, 6.33334, 12.32202, 12.49643, 10.5719, 9.18002, 7.48355, 12.83518, 8.13891, 6.74298, 10.63254, 11.07589, 9.19796, 13.66666, 12.17313, 12.5164, 8.00164, 8.4521, 7.50423, 8.17898, 10.3471, 8.83324, 6.72529, 13.17659, 11.41898, 10.56955, 11.05873, 10.0, 6.93471, 9.64659, 6.62183, 10.57015, 12.90245, 10.68473, 11.79444, 10.26364, 6.74412, 11.9466, 11.92638, 8.58255, 12.58535, 12.77834, 11.16676, 8.22798, 9.73636, 6.74412, 8.0534, 10.81998, 7.48355, 7.16482, 13.76556, 10.80228, 9.32593, 12.90245, 9.31527, 11.79444, 11.5479, 7.50423, 11.82102, 12.27354, 10.0, 7.68457, 10.35341, 6.62183, 9.42985, 12.77834, 8.83324, 8.22798, 13.17659, 8.58102, 10.56955, 11.86109, 6.74298, 9.36746, 12.32202, 7.50357, 10.5719, 12.17313, 7.4836, 8.00164, 13.76556, 9.19772, 9.32593]]}, "stress": {"__ndarray__": [[6], "float64", [9.772330838395417e-05, 0.00014389799289723853, 5.8476699000400246e-05, -0.0, -1.1353305099981649e-05, -0.0]]}, "unique_id": "d5a3ae67c4fdce9ac1bf89ff809efa43", "user": "mse-gucc"}, "ids": [1], "nextid": 2}