{"1": { "calculator": "gpaw", "calculator_parameters": {}, "cell": {"array": {"__ndarray__": [[3, 3], "float64", [20.46960845140505, 1.1893254258812142e-30, -3.5970885718285844e-27, -5.735449036950973e-19, 20.399092709338742, -9.558476996325119e-15, -2.949222053482928e-18, -1.2286474629871025e-14, 12.036865091770517]]}, "__ase_objtype__": "cell"}, "ctime": 24.37838127759228, "dipole": {"__ndarray__": [[3], "float64", [0.00815148325469571, 0.008497478007762262, 0.8894078237765422]]}, "energy": -1391.6682169562273, "forces": {"__ndarray__": [[17, 3], "float64", [-0.000443334438719064, 0.0010137037738898673, 0.0011985670222668505, 0.00037796896482340277, 0.002610994609193339, -0.0003872774087886725, 0.0006319038078666325, -0.0009554283799227859, 0.00027043518042953386, 0.0007928951879019443, -0.002430795764219082, 0.04560931629155699, -0.00042524890493254365, -0.0036852658328477856, -0.047536876666124224, 0.001240097851916361, 0.003745551448174296, -4.898826837098379e-05, -0.001029771394990174, -0.002232646953205362, 0.0011835543041822003, -0.004289917321378242, -0.0033022953922552927, 0.0033019264832258657, 0.004954454588432586, 0.004762929118832447, -0.002432120619460244, -0.007258118110503778, -0.004050244034220989, -0.00010717912642760749, -0.00038848782001649136, 0.0026469057878079783, 0.0005997017301125249, 0.0031295994975521, 0.0001344906587044692, 0.0005616079393927592, 0.003282813294405651, 0.002331425975264021, 0.011496750018835832, 0.002999884352710808, 0.0020244977621042956, -0.010607274575719226, 0.0014001989902464966, 0.0029758887031625138, 0.00021937640755910395, -0.0026335637915269557, -0.004671919851214919, -4.076416391643142e-05, -0.0039772396693795115, -0.002963640841269081, -0.0032589113633813083]]}, "free_energy": -1391.6851509733542, "initial_magmoms": {"__ndarray__": [[17], "float64", [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]]}, "magmom": 0.0054098700570693, "magmoms": {"__ndarray__": [[17], "float64", [-1.5391291036705642e-05, 9.274590652834139e-06, -1.800069320730991e-05, 0.0008509544747900006, 0.0009226639245187702, 8.828638614001032e-06, -1.5938308666544895e-05, -6.85799765478262e-06, -1.309960908465833e-05, 3.142031718598846e-06, 5.403296324364475e-06, -2.3885898623753503e-05, 0.0013138994263718119, 0.0016509986260143938, 5.192207656606597e-06, 2.7599283836301834e-06, -8.887072167312067e-06]]}, "mtime": 24.37838127759228, "numbers": {"__ndarray__": [[17], "int64", [35, 35, 35, 22, 22, 35, 35, 35, 1, 35, 35, 35, 22, 22, 35, 35, 35]]}, "pbc": {"__ndarray__": [[3], "bool", [false, false, true]]}, "positions": {"__ndarray__": [[17, 3], "float64", [12.205601460894249, 9.001630115448766, 3.0078439794899396, 10.850055031910175, 8.26341602005489, -0.07288098230364629, 8.746115215662911, 8.61964004330087, 3.008307823216401, 10.28410385102566, 10.248169223720367, 4.324239779350678, 10.284732764641173, 10.24882074173409, 1.6934229615319811, 8.270365702755836, 10.695041120662136, -0.0720558199163672, 8.930282656234448, 12.095923123644754, 3.007848253628626, 11.713900793062887, 11.763469257139908, 0.15660226348439937, 11.133491909796396, 11.147626797076715, 3.0097784843575304, 12.389700839157934, 9.876992617084536, 9.026738843546353, 10.850641388621915, 8.263297359763879, 6.0893971474732504, 8.885538033037077, 8.766509587686453, 9.026326211176093, 10.310382312859572, 10.275331326840783, 10.529429284738855, 10.310644406407668, 10.275624788577653, 7.523647418283979, 8.270179837401976, 10.695629778508144, 6.088592338200806, 9.788828839852899, 12.32713815593175, 9.026727056563528, 11.713883301842182, 11.763455582572394, 5.860100145798994]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006046945336511018, 0.0006078213336096401, 2.1612797164794928e-05, 6.339994612753328e-07, 6.009331008027927e-07, 3.965236222762939e-05]]}, "unique_id": "5b860cf87eb45ddfa476d2b974684a82", "user": "cmr"}, "ids": [1], "nextid": 2}