{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.628116037, 0.001098846, 0.249110162, 0.001112786, 14.638094195, -0.178457853, 0.249009674, -0.178645121, 15.205786865]]}, "ctime": 20.60262379868827, "energy": -620.13772384, "forces": {"__ndarray__": [[84, 3], "float64", [0.175258, -0.180093, -0.128117, -0.201572, 0.245322, 0.126488, 0.0985, 0.0128, 0.140702, 0.014628, 0.088912, 0.068287, 0.305057, 0.002584, 0.043908, 0.347939, -0.136397, 0.050491, 0.353407, 0.227178, -0.136968, 0.358218, -0.067484, 0.286822, 0.101326, -0.197859, -0.155363, 0.192146, -0.395812, -0.126937, 0.090451, 0.053911, -0.316942, 0.204392, -0.197303, -0.009184, -0.085617, -0.132995, 0.118034, 0.103095, 0.069657, 0.098443, 0.239402, 0.232047, 0.050408, 0.10978, 0.239203, -0.230117, -0.123343, 0.003272, 0.241831, -0.18215, 0.129704, -0.176157, -0.177728, 0.017343, 0.20362, -0.064596, 0.164622, -0.273151, -0.408952, -0.065768, -0.042516, 0.10595, -0.006869, 0.036798, -0.064848, 0.125141, 0.038612, 0.02726, 0.183752, -0.227168, -0.120488, 0.018023, -0.172833, -0.125988, -0.232852, 0.099654, -0.220241, -0.101748, -0.135237, -0.277065, -0.113518, -0.234425, -0.147208, -0.085364, 0.101246, 0.274863, -0.017528, -0.048696, -0.188725, 0.343792, 0.128905, -0.068899, 0.220757, -0.175319, -0.264471, 0.212193, 0.423068, -0.194817, 0.266881, 0.135143, -0.02662, -0.151601, -0.032523, -0.063274, -0.53231, -0.480855, -0.50991, 0.003976, -0.210774, -0.148399, 0.135948, -0.074599, 0.016688, 0.16079, 0.079512, 0.33821, -0.021383, 0.289877, -0.099472, -0.230606, -0.049214, 0.001038, 0.101102, 0.037376, -0.007101, 0.006503, 0.27303, -0.15711, 0.373874, 0.113964, -0.119981, 0.227711, 0.46242, 0.209037, 0.039918, -0.053558, 0.121042, 0.035467, 0.237213, -0.1666, -0.048738, -0.227004, 0.034837, -0.502167, -0.356787, 0.016261, 0.091303, 0.069096, 0.316259, 0.34633, -0.094785, -0.224545, 0.315259, 0.251635, -0.066471, 0.023401, 0.269694, -0.131758, -0.311231, -0.357086, 0.017731, 0.194492, -0.291893, 0.183287, -0.022134, 0.112437, 0.140112, -0.362748, -0.317469, -0.022891, -0.171968, 0.352632, -0.18585, -0.015663, -0.048393, 0.109994, -0.288907, -0.159442, -0.116823, 0.478519, -0.016083, -0.28192, 0.399297, 0.035452, -0.027939, 0.341356, 0.578026, -0.22377, -0.385047, -0.142531, 0.03677, 0.188439, -0.379643, -0.180235, 0.099591, 0.019835, -0.022955, 0.059338, 0.016331, -0.138858, 0.023577, -0.034845, -0.121669, 0.18548, 0.398207, 0.492525, -0.118423, -0.259385, -0.001464, -0.381872, -0.173696, 0.208444, -0.323475, 0.024666, 0.167431, -0.272196, 0.138474, 0.378984, -0.077232, -0.11307, 0.203757, -0.188093, -0.310508, -0.072341, -0.034752, 0.129544, 0.113688, -0.081749, 0.063837, -0.009418, -0.124571, 0.059008, 0.119255, 0.057762, 0.341779, -0.160097, -0.434008, 0.115719, -0.074111, -0.045775, -0.041977, -0.205507, 0.087051, 0.017542, -0.054426, -0.005138, 0.182518, 0.211197, 0.229804, -0.247033]]}, "free_energy": -620.13910977, "key_value_pairs": {"perms_num": 1}, "mtime": 25.58727216298634, "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", [5.53982, 10.58182, 10.14705, 3.28069, 8.02915, 8.17073, 3.97199, 9.14279, 9.88365, 5.20848, 10.87814, 6.25041, 5.63754, 11.55148, 8.21986, 3.59924, 9.4357, 6.56656, 7.76817, 12.0638, 8.14759, 4.46899, 7.43042, 11.14652, 3.97562, 8.14094, 4.82672, 8.22573, 11.37638, 10.22821, 5.62769, 9.4502, 4.02638, 3.72884, 5.91023, 9.71294, 6.83388, 7.91557, 2.82706, 10.41412, 10.82317, 9.98492, 5.02698, 4.11386, 10.2948, 8.92258, 8.7267, 2.9702, 10.66371, 9.12787, 11.4534, 5.25084, 3.00502, 8.3591, 9.93414, 6.67821, 3.00333, 7.36215, 2.31681, 8.81796, 12.25198, 8.0663, 10.21502, 11.89543, 5.87361, 10.44753, 11.71154, 6.79388, 4.30891, 8.41793, 2.25034, 6.88707, 5.94429, 9.81724, 9.44282, 4.37526, 8.12315, 8.06345, 4.86865, 8.68546, 9.44425, 5.68877, 10.0283, 6.77303, 6.21074, 10.61596, 8.11332, 4.56494, 8.92348, 6.75229, 7.77021, 10.96668, 8.1459, 6.6913, 9.56963, 5.77122, 7.30784, 9.49692, 9.97041, 5.19231, 7.37703, 10.31324, 4.88167, 8.0408, 5.44846, 4.74027, 6.68091, 8.08335, 8.34152, 10.49118, 9.55334, 6.09887, 8.72706, 4.71109, 4.79102, 6.11307, 9.45394, 6.60626, 7.30943, 10.74108, 5.2004, 6.61412, 5.72049, 7.56252, 8.41053, 10.72712, 7.99299, 9.90179, 5.78955, 8.55412, 10.42278, 7.01234, 4.96047, 5.93984, 6.97208, 7.13856, 7.86132, 3.88817, 9.82113, 9.97209, 9.62122, 5.62013, 4.76525, 9.62014, 8.92136, 7.94831, 10.95072, 9.81901, 9.89715, 7.07956, 8.98415, 9.1586, 5.05066, 7.39355, 6.17443, 10.77087, 6.17235, 5.85102, 5.09804, 5.67247, 4.68142, 7.05634, 8.69243, 8.25644, 3.93136, 10.1449, 8.72438, 10.57263, 7.21862, 6.45297, 4.36584, 10.3954, 9.5252, 8.31026, 7.02236, 4.97731, 10.12232, 5.89192, 3.90263, 8.30616, 8.8072, 6.55176, 10.90431, 10.10662, 9.12965, 5.8612, 6.44133, 4.63122, 5.89336, 8.49115, 5.94226, 4.43686, 11.15704, 8.39198, 8.39671, 9.55456, 6.91527, 4.01991, 7.39825, 3.35411, 8.41862, 11.24359, 7.83985, 9.79347, 7.97826, 4.23135, 9.48297, 9.76464, 5.70916, 10.32753, 10.99815, 8.05458, 5.93361, 7.74159, 4.08712, 5.89532, 8.74455, 4.75703, 5.20621, 11.42612, 7.64946, 7.1922, 11.08196, 6.27046, 9.81812, 9.36048, 4.60393, 9.58213, 10.82732, 6.88252, 4.97063, 8.28905, 3.32958, 7.10866, 10.87119, 5.73022, 5.97412, 11.14024, 5.57445, 8.44011, 9.67249, 3.99387, 7.22344, 10.21796, 4.47085, 8.40986, 9.97353, 4.68033, 5.99526, 11.39602, 6.19696, 7.23728]]}, "stress": {"__ndarray__": [[6], "float64", [0.00039857028976065314, -0.001072709448938178, -0.0010189013987639383, -0.0001230638354350402, -1.3799976677327885e-05, -0.0006265476520926651]]}, "unique_id": "bbdf54a3fb75322baa11793edd0e785f", "user": "mse-gucc"}, "ids": [1], "nextid": 2}