{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.112304863, 0.628620374, -0.039775943, 0.628634364, 15.851712872, 0.180433467, -0.039980489, 0.18056891, 15.96348308]]}, "ctime": 20.60264745730407, "energy": -598.5958299, "forces": {"__ndarray__": [[78, 3], "float64", [-0.089188, 0.094905, 0.073592, -0.334992, 0.178426, -0.11847, -0.359566, 0.437548, 0.156889, -0.192158, 0.392945, -0.04622, -0.339752, 0.319685, 0.019945, -0.686779, 0.498294, 0.075428, -0.199211, 0.422092, 0.35904, -0.360408, 0.157033, 0.127617, 0.11217, 0.33198, 0.050599, -0.330847, 0.128216, 0.293404, -0.184655, 0.510309, -0.388645, -0.378938, 0.025821, 0.016592, -0.019356, -0.014548, -0.23674, -0.189931, 0.189734, 0.096271, -0.006297, 0.110048, 0.075588, -0.25442, -0.049319, 0.254593, 0.167357, 0.319967, 0.132128, 0.116899, 0.185529, 0.095102, 0.020751, 0.547563, -0.775895, 0.200724, 0.421902, 0.649454, -0.701879, -0.361011, 0.190059, -0.684459, -0.569271, 0.088182, -0.361352, 0.200928, 0.441417, -0.090224, -0.010676, -0.16697, 0.647369, 0.184625, 0.57443, 0.107146, 0.15082, -0.255588, 0.510547, 0.505188, 0.136499, -0.429395, -0.673531, -0.029364, 0.170693, -0.438363, -0.492935, 0.039487, -0.062074, 0.054608, -0.13919, 0.058942, 0.03202, -0.687829, -0.517672, 0.368223, 0.385723, -0.413911, 0.411418, 0.637137, -0.830757, -0.199889, 0.644135, -0.230553, -0.526254, 0.178168, 0.09879, 0.225605, -0.091363, 0.074984, -0.20395, 0.679199, -0.242215, 0.063867, 0.049407, 0.270624, -0.028397, -0.397163, -1.012363, -0.378978, 0.03038, 0.487234, -0.607314, 0.033868, 0.560089, 0.966071, 1.33349, 0.247266, 0.006197, 0.245469, -0.020403, 0.552691, 0.077573, -0.572333, -1.015165, -0.642438, -0.205431, -0.149366, 0.41863, 0.785094, -0.370455, 0.130324, -1.025398, 0.279379, -0.001687, 0.076824, -0.00914, 0.003888, -0.32198, 0.383845, -0.377905, 0.77849, -0.577605, -0.004594, 0.285021, -0.105278, -0.419748, -0.192171, 0.156363, -0.013519, -0.281672, 0.189314, -0.384847, -0.738777, 0.155959, 0.674125, 0.32786, 0.010077, -0.278815, -0.314113, -0.545619, 0.023729, -0.368727, 0.279648, -0.018494, -0.615724, 0.420849, -0.234586, -0.170709, 0.246012, 0.029825, 0.080177, -0.065382, -0.096073, -0.134051, -0.395254, -0.478931, -0.000271, 0.119155, 0.867605, -0.039098, 0.306243, 0.512381, 0.1694, -0.105875, 0.654706, -0.067461, -0.344543, 0.072755, 0.585829, -0.173558, -0.216612, -0.167879, -0.118634, -0.165155, 0.249592, 0.330554, -0.157055, -0.103164, 0.301351, 0.213748, 0.224623, -0.146262, -0.546595, -0.125471, -0.595922, 0.155531, -0.125749, -1.006046, 0.879283, 0.701574, 0.377293, 0.515696, -0.65332, 0.098915, -0.150856, -0.511237, -0.222213, 0.005458, -0.010463, -0.034666, 0.151888, -0.184105, 0.194107]]}, "free_energy": -598.5958299, "key_value_pairs": {"perms_num": 1}, "mtime": 25.15991839961896, "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", [6.02066, 11.33813, 10.8964, 3.75899, 9.06116, 8.90179, 4.59508, 9.78587, 10.64339, 5.49793, 11.97825, 7.17855, 6.18459, 12.48046, 9.12302, 4.09202, 10.41575, 7.3042, 8.27864, 13.0251, 8.8768, 5.28297, 8.05902, 11.73163, 4.34716, 9.2722, 5.47897, 8.88331, 12.18985, 10.89794, 5.88602, 10.68608, 4.65632, 4.41475, 6.61425, 10.28371, 7.28304, 9.64152, 3.41062, 10.92484, 11.4508, 10.89303, 5.58326, 4.7948, 10.18747, 7.13505, 7.38292, 3.32802, 11.91486, 11.62888, 8.838, 7.46202, 4.8167, 11.44797, 6.4446, 10.64418, 10.15451, 4.83313, 9.04382, 8.68047, 5.45914, 9.47427, 10.06979, 6.08657, 11.12415, 7.52344, 6.68485, 11.55088, 8.87377, 5.04445, 9.94256, 7.45041, 8.19001, 11.93558, 8.87041, 7.01275, 10.84622, 6.41588, 7.80714, 10.3433, 10.61976, 5.84835, 8.14084, 10.7959, 5.28048, 9.22413, 6.07355, 5.12882, 7.60593, 8.56023, 8.84263, 11.35716, 10.18958, 6.43261, 10.02989, 5.32384, 5.36853, 6.95076, 9.8705, 7.24833, 8.04021, 11.17882, 5.58502, 7.78051, 6.18526, 8.11087, 9.18619, 11.21225, 8.29928, 11.20098, 6.45223, 8.93387, 11.54264, 7.68463, 5.32518, 7.00881, 7.37789, 7.47275, 9.28094, 4.42515, 10.34634, 10.83336, 10.19306, 6.23306, 5.59466, 9.79916, 9.46771, 8.71608, 11.2376, 10.23282, 11.12324, 7.63726, 9.27662, 10.55348, 5.61899, 8.03101, 6.907, 11.16142, 6.4742, 7.06781, 5.40396, 6.12011, 5.81309, 7.30584, 8.90793, 9.53205, 4.77031, 10.48454, 9.41021, 10.61056, 7.40162, 7.65894, 4.37062, 11.12208, 10.87394, 8.81683, 7.59949, 5.56094, 10.63993, 6.6672, 5.23669, 8.42359, 9.42689, 7.3096, 11.16994, 10.45908, 10.45848, 6.37569, 6.85847, 5.86524, 6.10615, 8.83679, 7.22223, 4.61033, 11.75129, 9.49853, 8.68243, 9.70256, 8.35325, 4.694, 7.99971, 4.73959, 8.40799, 11.45683, 8.70984, 9.84563, 8.63719, 5.05094, 9.63818, 10.36334, 6.58664, 10.45647, 11.30115, 9.36672, 6.26511, 8.11973, 5.30865, 6.0253, 9.14965, 6.0359, 5.27384, 11.94996, 8.85756, 7.4729, 11.40185, 7.28538, 9.76069, 9.95639, 5.45261, 9.64621, 10.89569, 8.26816, 5.45337, 8.73878, 4.78192, 7.20903, 11.22503, 7.06677, 6.15454, 11.59459, 6.6269, 8.50115, 10.09598, 5.1979, 7.22013, 10.71433, 5.51263, 8.4313, 10.37113, 5.96344, 6.04235, 11.87125, 7.41426, 7.3806]]}, "stress": {"__ndarray__": [[6], "float64", [-0.004906724950258368, -0.003664908053063509, -0.004871304385968981, -0.00037612582294397696, 0.0002451165463916873, 0.0011783345078755004]]}, "unique_id": "74e641d90a064b991275fde8f9784692", "user": "mse-gucc"}, "ids": [1], "nextid": 2}