{"1": { "calculator": "gpaw", "calculator_parameters": {}, "cell": {"array": {"__ndarray__": [[3, 3], "float64", [20.04785137604249, 0.0, 0.0, 0.0, 20.39858147638797, 0.0, 0.0, 0.0, 24.936179121564212]]}, "__ase_objtype__": "cell"}, "ctime": 24.891384239358985, "dipole": {"__ndarray__": [[3], "float64", [0.014734510476173628, -0.18808841830535553, 30.766531723767297]]}, "energy": -3319.5937302354405, "forces": {"__ndarray__": [[33, 3], "float64", [-0.001886603926817252, 0.004008186248610059, 0.04038433050605113, -0.00230013215781496, 0.003668418211640837, -0.03768274233393562, 0.0004116298384766476, -0.0007412327616101491, -0.0034167436695727044, 0.0036076555809559014, -0.0013361053640822437, -0.002243928200842414, 0.003599609985741115, 0.0048964526530761625, -0.0021670315005054026, -0.002157746206976212, -0.0020233888758789498, 0.0029729414754673046, 0.0032631104461915634, 0.0008603536484067222, -0.002261657936739253, 0.00097794262271973, -0.000790124502890378, -0.0036692597587277055, 0.0009750208070483885, -0.0009357670596692444, 0.00038256425726765456, 0.0022034052761304686, 0.005307183824403426, 0.04098303759437711, -0.002971571751158306, 0.009767692319300463, -0.014831323696682375, -0.0006742214759382345, -0.00524997620787929, -0.0033350449616521265, 0.003928275866143091, -0.004089440514381058, -0.0038937478691942152, 0.00032018108129294075, 0.0012324997984899866, 0.0028143415697205352, -0.005444109724514711, 0.00018418245907850006, -0.002127190878122783, 0.003315910302448248, -0.002922555088617393, 0.004064114344741632, -0.004541546008160839, 0.0001201369109446083, -8.963109572133514e-05, 0.002263038945296943, -0.0012011640239944937, 0.016644309425657252, -0.002387196088456815, 0.005139246172262099, -0.01699285251084002, 0.000821316765469147, 0.003906701326700977, -0.0007661795008488912, -0.0016443166597444995, -0.0025918699512088345, 0.003687109495485909, 0.0018750280676359363, -0.0007660751509555218, -0.00255764877493172, 8.506027776726859e-05, -0.002293736820251353, -0.0006648709809938294, -0.00043833808731042894, -0.0023726661669686254, -0.0017117819279293203, -0.001309388980673088, -0.004019903518313695, -0.000534520230930023, 0.0004686704576991142, 0.0013101595405821717, 0.019581750407396566, -0.002906968937644283, -0.0015036387822753162, -0.03936751945311252, -0.00031355480279567896, -0.0018117362239038215, 0.0015799896036609818, -0.0013610231815521928, 0.0036991056792864897, 0.0026879866766726084, 0.006247778291994714, -1.842175186630281e-05, 0.0032759631233871835, -0.008430723915884324, 0.003144239827291575, 0.0052943039291339054, 0.0010985116164424268, -0.003864609872860526, -0.007525399000382481, 0.003106446516100667, -0.006000067801124492, 0.001487378680127029]]}, "free_energy": -3319.6129656437292, "initial_magmoms": {"__ndarray__": [[33], "float64", [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]]}, "magmom": 0.0, "magmoms": {"__ndarray__": [[33], "float64", [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]]}, "mtime": 24.891384239358985, "numbers": {"__ndarray__": [[33], "int64", [40, 40, 35, 35, 35, 35, 35, 35, 1, 40, 40, 35, 35, 35, 35, 35, 35, 40, 40, 35, 35, 35, 35, 35, 35, 40, 40, 35, 35, 35, 35, 35, 35]]}, "pbc": {"__ndarray__": [[3], "bool", [false, false, true]]}, "positions": {"__ndarray__": [[33, 3], "float64", [10.024402452475668, 10.552729554113013, 1.6639197384822637, 10.02444496961277, 10.552747607618855, 4.51678749876271, 9.836877272486229, 12.905380648145913, 3.0918450173846272, 12.381711933555358, 10.446807417661383, 3.0912538899569517, 11.795191606729619, 11.715464205026713, -0.20151093466586006, 7.7129965014916255, 10.076189409505513, 3.089748379209645, 10.211419304109258, 8.225717874218043, 0.2439656619429651, 8.091884316882657, 11.417557722293651, -0.20383317658549316, 10.129270745198566, 9.22768751637886, 3.0901879041843694, 10.052104128125404, 10.233086340068196, 7.734835929354221, 10.081833258364084, 9.880810998493017, 10.848384813704113, 9.885323909442327, 12.241917020772354, 9.59020231727586, 12.065597211090399, 9.085152693370228, 9.20004840486554, 11.794835436320517, 11.71624665266888, 6.382948273162406, 8.26251223202344, 8.760604923639841, 9.198594057862177, 10.212031237004462, 8.225718523297033, 5.9360529680284575, 8.093029987875356, 11.417913511703604, 6.385705139677297, 10.093925930938065, 9.68285368992561, 13.995442964101256, 10.0941217777021, 9.68167845251796, 17.122172577307058, 9.904192961823128, 11.884222593792556, 15.559031975619598, 12.075009117150001, 8.66547414084728, 15.558156615224366, 11.946198237911, 10.978510303690262, 12.509733059390342, 8.312956588055917, 8.34580579597638, 15.558933301543645, 10.275665814181865, 7.565721834846019, 12.298319571211215, 8.05532408545929, 10.651635235122775, 12.503950561231907, 10.080460999751896, 9.884482689135963, 20.26835292742161, 10.052256735450316, 10.234367117929365, 23.38213888836333, 9.884387103980176, 12.244141951087412, 21.52872499779455, 12.064114147633338, 9.083306947609177, 21.916408667476983, 11.94466253293025, 10.980515371077102, 18.607034402969635, 8.263280553501795, 8.761055423953492, 21.91761567886681, 10.27367881733757, 7.567298539502482, 18.822927369353, 8.054216863663354, 10.653584094948462, 18.611962234304265]]}, "unique_id": "6a324296d55f4f5140c5889c1160c787", "user": "cmr"}, "ids": [1], "nextid": 2}