{"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": 20.636173030241725, "energy": -596.87239895, "forces": {"__ndarray__": [[78, 3], "float64", [-0.000144, 2.5e-05, 0.004892, -0.001189, -0.002263, -0.00105, -0.000786, -0.000243, 0.001296, 0.001585, 0.000467, -0.000439, -0.000407, 0.002887, 0.001382, -0.002434, -0.000819, -0.001765, 0.000598, -0.001066, -0.001395, 0.000818, -0.00169, 0.003251, 0.000177, 0.000671, 0.000279, -7.4e-05, -0.004074, -0.001029, 0.002217, -0.001261, -0.002126, 0.002744, -0.003841, -0.002088, -0.002421, -0.001525, 0.000578, 0.000373, 9.6e-05, -0.002944, 0.003067, 0.004167, 2e-05, -0.001467, -0.001605, 0.006103, -0.000666, -0.002916, -0.005304, 0.003159, 0.001445, 0.001756, -0.003055, -7e-06, -0.002058, 0.00186, -0.000283, 0.001035, 0.001095, -0.001652, -0.001914, 6.5e-05, -0.001109, -0.000341, -0.000529, -0.000923, 0.000139, 0.003017, -0.001162, -0.000621, 0.002199, -0.001832, 0.011692, 0.001073, 0.001842, 0.002853, 0.001968, -0.000577, -0.000584, -0.000984, -0.001468, 9.2e-05, 0.001552, -0.000623, -0.001464, -0.000292, -0.002294, -0.001192, -0.001555, -0.001596, 0.000656, -0.001032, 0.000886, 0.003116, 0.003776, -0.005189, -0.003433, 0.005119, -0.002078, -0.001195, 0.004816, -0.00411, -0.001013, 0.00743, -0.005937, 0.000748, 0.007756, -0.000748, 0.00279, 0.004033, -0.002605, -0.006766, 0.00406, -0.003206, -0.002798, 0.003476, -0.001714, 0.002794, -0.001336, 0.001477, -0.001553, -0.00359, 0.006098, -0.00328, 0.000606, -0.002382, 0.004606, -0.00141, 0.006015, 0.000839, -0.000214, 0.003515, -0.002682, -0.000297, -0.00334, 0.002369, 0.000265, -0.00067, -0.006215, -0.003772, -0.005332, 0.002805, -0.006602, 0.001527, -0.00016, -0.005863, 0.007233, 0.000552, -0.002133, 0.008201, -0.002484, -0.002897, 0.003645, 0.00419, -0.004716, 0.001101, -0.000571, -0.00208, -0.000223, 0.00259, 0.002235, -0.003395, 0.005078, 0.004491, 0.0022, -0.002666, 0.001615, -0.005796, -0.004118, 0.000437, -0.003342, 0.001469, -0.001968, -0.0004, -0.00181, 0.003644, 0.003021, 0.003505, -0.001174, -0.000641, -0.006512, -0.001431, -0.002405, 0.004197, 0.004207, 0.001625, 0.000376, -0.004643, 0.004508, -0.001745, -0.002705, -0.002253, 0.006547, 0.001718, 0.00258, 0.001478, 0.003988, 6.6e-05, 0.002026, -0.00244, -0.003836, -0.000335, -0.000389, -0.005789, -0.008495, 0.004279, 0.000396, -0.007188, 0.001426, 0.000242, 0.005153, 0.003368, 0.002842, -0.002306, -0.00428, 0.006407, 0.004819, -0.00695, 0.004705, -0.002944, -0.005977, 0.007088, -0.003419, -0.004659, 0.006381, -0.001984, -0.004941, 0.003694, 0.004755, -0.006812, 0.003164, -0.00084]]}, "free_energy": -596.8725921, "key_value_pairs": {"perms_num": 1}, "mtime": 25.157950653051394, "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", [7.43525, 13.17848, 12.6684, 5.24998, 10.7786, 10.8016, 6.18304, 11.45576, 12.66772, 6.88687, 13.6184, 8.99044, 7.79221, 14.27556, 10.80278, 5.59623, 11.84407, 8.98998, 11.27271, 10.94971, 14.69519, 12.34925, 14.26047, 9.06115, 11.06058, 13.32411, 6.47992, 9.48832, 8.49437, 14.6941, 7.16892, 7.96656, 6.47905, 6.67419, 6.44978, 9.05787, 10.58025, 11.51433, 5.26725, 12.88706, 11.9961, 13.56542, 8.74217, 8.98155, 5.26715, 13.39651, 13.56091, 10.90236, 8.99215, 6.63628, 13.56394, 7.66297, 5.66892, 10.89899, 7.9423, 12.47592, 11.9915, 6.33605, 10.70329, 10.64711, 7.0078, 11.19063, 11.9906, 7.52327, 12.77528, 9.29603, 8.19873, 13.26567, 10.64871, 6.59423, 11.49827, 9.29559, 9.70674, 13.39576, 10.569, 8.50875, 12.52651, 8.17126, 9.32737, 12.22897, 12.55515, 7.67, 9.94902, 12.55406, 7.13582, 10.63821, 8.17101, 6.67743, 9.22862, 10.56774, 10.34711, 12.92365, 11.78613, 8.16029, 11.33664, 7.41115, 7.3231, 8.76408, 11.78528, 8.80686, 9.97188, 13.29467, 7.09724, 9.28164, 8.17344, 9.65604, 11.14061, 13.29553, 9.78639, 12.98348, 8.17399, 10.40067, 13.42848, 9.40353, 6.86201, 8.5592, 9.40184, 9.02267, 10.71142, 6.56587, 11.67335, 12.63685, 11.87089, 8.00621, 7.59179, 11.86935, 11.09143, 10.75566, 13.62299, 11.91326, 13.28067, 9.32631, 10.84759, 12.50752, 7.19267, 9.61694, 8.72647, 13.62186, 7.87973, 8.42114, 7.19202, 7.47099, 7.16714, 9.32371, 10.43697, 11.23801, 6.32661, 12.20223, 11.56059, 12.81683, 8.96062, 9.2037, 6.32644, 12.61154, 12.81765, 10.67811, 9.19441, 7.42189, 12.81503, 8.12641, 6.64586, 10.67552, 11.03201, 9.24867, 13.38123, 12.03615, 12.33215, 8.13579, 8.41285, 7.34521, 8.13476, 10.40163, 8.83862, 6.65057, 13.21349, 11.42169, 10.62083, 11.23074, 9.9806, 6.65012, 9.6406, 6.50574, 10.61909, 12.98373, 10.71627, 11.82161, 10.23977, 6.94041, 11.8207, 11.93033, 8.59681, 12.60999, 12.78015, 11.20409, 8.17347, 9.71536, 6.98615, 8.17265, 10.74007, 7.72308, 7.40957, 13.4015, 10.73434, 9.42628, 12.94258, 9.32605, 11.82288, 11.54961, 7.40936, 11.82262, 12.39621, 10.00236, 7.40968, 10.35353, 6.5395, 9.42489, 12.77103, 8.85699, 8.1741, 13.15916, 8.60511, 10.6105, 11.70689, 6.99208, 9.41393, 12.30324, 7.42643, 10.6106, 11.94447, 7.71996, 8.17446, 13.38894, 9.30757, 9.41436]]}, "stress": {"__ndarray__": [[6], "float64", [0.00011637293765209336, 8.421044112641692e-05, 0.0001002136705251816, 2.246943285317973e-06, -1.527297283103633e-05, 3.751146984655838e-06]]}, "unique_id": "707115670d5171aa339adb3337747196", "user": "mse-gucc"}, "ids": [1], "nextid": 2}