{"1": { "calculator": "gpaw", "calculator_parameters": {}, "cell": {"array": {"__ndarray__": [[3, 3], "float64", [20.46960845140505, 0.0, 0.0, 0.0, 20.399092709338877, 0.0, 0.0, 0.0, 24.117879951342434]]}, "__ase_objtype__": "cell"}, "ctime": 24.844681861614546, "dipole": {"__ndarray__": [[3], "float64", [0.038297252281005854, 0.04049480966782253, 6.884933961799958]]}, "energy": -2780.3472181999377, "forces": {"__ndarray__": [[33, 3], "float64", [-0.004414713544885007, -0.006908879298745031, 0.000351170595460909, -0.0008777549176479456, 0.0007871693526231681, -0.001487116128974289, 0.002633612923448, 0.00307440956221304, 0.0003297021945703238, -0.0002196160613644575, 0.00031762578485775445, -0.014305579403764502, -0.000268099378851547, 0.00017521961366942997, 0.01309858930736883, 0.0013177723763595941, -0.0010074144752022644, -0.001694222945774553, -0.00615617844078595, -0.004807224976019631, 0.0003944329966961872, 0.0022735219831161303, 0.002529726865761281, -0.0009564479773091616, -0.0028032422575101136, -0.0030357293137972946, -0.0004319010968724659, 6.765699143953407e-06, 0.00025768385690691704, -0.0029703755115682807, -0.0008311786878322893, 0.00014506692705062017, 0.0013934109510393086, -0.001735968923710659, -0.0018709834718982482, 0.0004533419595962174, 0.00013310558057494476, 0.0007885505093681396, -0.0016631125577533385, -0.0017806965148442163, -0.0012544473831124538, 0.0024306508444689135, 0.0007282689092715998, -0.0010077017845617057, 0.0014927718452022924, 6.059946007321341e-05, -0.0005172147453361396, -0.003069228097418277, 0.0022588167806253247, 0.002520144876526536, 0.0015531162800129959, -0.003057948290489461, 0.0021489252773839143, -2.4203263361865287e-05, 0.0007372360718254452, 0.003354295051581507, 0.00013961403647430067, 0.0019482561426320023, 0.0016405645776535482, -0.0005226592308281709, 0.0004834692282874223, 0.0007496046304341281, 0.003973074551757873, -0.0007690578329258263, -0.0006136596551940223, -0.0031915228327743734, 0.003396563215252527, 0.0008147650179324009, 0.0003597138862263284, 0.0023785204240038453, -0.00325225365138344, 4.412658669015013e-06, 0.0013249936856779669, 0.0016744457149540613, -0.0013095923766655096, 0.0010805683705502676, -0.00020185987215803368, 0.002783909565837279, 0.0010978619447621128, 0.003140558657609023, -0.0003271846858086913, -0.0009577887462075976, -0.0010271564316596776, -0.00045177328007580607, -0.0033842855504251325, -0.003027341732913227, -0.0018248745383812235, -0.0005263131039087878, -0.00012533561269696667, 0.002384732049533363, 0.003125587365094793, 0.0011709353515738934, -0.0005765421496905906, -0.00052289373402578, 0.0006892870053837309, 0.002971975295513509, 0.0007286972166501244, 0.0010283457770335635, 0.0009769399768567012]]}, "free_energy": -2780.3662226287815, "initial_magmoms": {"__ndarray__": [[33], "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, 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": 0.9465760275787749, "magmoms": {"__ndarray__": [[33], "float64", [-0.007606494123371273, 0.0031173147380813716, -0.005375110698946421, 0.2538618309448742, 0.25276227945739294, 0.0030917511802045924, -0.007622483794584733, 0.004864326163350882, -0.0015093772776792948, 0.0004083394882579419, 0.003087322620881023, -0.0009538540218697599, 0.401917813539908, -0.25796608451086633, 0.0030620696459154073, 0.0003899879968231523, 0.004836562186590094, 0.002926482636305623, -0.003960408017637903, -0.0012456308288204634, 0.019392913297320475, 0.021743403242313688, -0.003955009629867343, 0.0028799215091766324, -0.002042466692974068, 0.0003833677543708526, -0.003942669939250937, -0.0009581708744107403, -0.2585389162222822, 0.40354154308161655, -0.003936983952580179, 0.00036512798679111033, -0.0020386002913575806]]}, "mtime": 24.844681861614546, "numbers": {"__ndarray__": [[33], "int64", [35, 35, 35, 22, 22, 35, 35, 35, 1, 35, 35, 35, 22, 22, 35, 35, 35, 35, 35, 35, 22, 22, 35, 35, 35, 35, 35, 35, 22, 22, 35, 35, 35]]}, "pbc": {"__ndarray__": [[3], "bool", [false, false, true]]}, "positions": {"__ndarray__": [[33, 3], "float64", [11.923365284704811, 8.704557214527368, 3.0141127635493383, 10.61404540081813, 8.039143410053164, -0.123460938267061, 8.475132405895089, 8.326660932740795, 3.014160842284634, 10.014031871394975, 9.963816084513734, 4.343307709797965, 10.014106819134991, 9.963901705254003, 1.6851214142945743, 8.056746584743525, 10.444868239501274, -0.12386567998847987, 8.63926575715728, 11.791647700869152, 3.014104838403176, 11.493678699864446, 11.536233554980095, 0.2891447438675738, 10.843520677933546, 10.846202464874649, 3.014365448676236, 12.363120207876985, 9.805369713574509, 8.898313289925792, 10.614147892929672, 8.03936717599365, 6.152014030930287, 8.844905326379545, 8.720705830134538, 9.247123987743278, 10.393643880999406, 10.365938540675629, 10.427619845849073, 10.167419588084808, 10.125979107814471, 7.54069169975571, 8.056961654681754, 10.44500296864576, 6.152445954218094, 9.71521597014978, 12.298237906239303, 8.898532236292402, 11.49352542893365, 11.53605478367021, 5.739316962801168, 12.609678678072939, 10.062667847567578, 15.073276311878518, 11.107227550528606, 8.473124201092023, 12.101628011694551, 9.049636371400075, 8.939130761948595, 15.073201054936641, 10.508561949994192, 10.488270592032936, 16.479562341857648, 10.508779086943175, 10.488503205314633, 13.666806395041284, 8.46120677644452, 10.964786640320558, 12.101442989530048, 9.957742022181936, 12.560165724966554, 15.073265912526216, 11.8720926255646, 11.935922921857196, 11.936213272072699, 12.362836456415687, 9.805354678839539, 21.248186790212575, 11.107100013032625, 8.47301176245868, 18.044756711373847, 8.844936398588326, 8.720726934365281, 20.89943282039126, 10.16749681125921, 10.126069019668662, 22.60633698476431, 10.393664250192574, 10.365998790916317, 19.71836562312582, 8.461081557638742, 10.964646148866116, 18.04493865483831, 9.715183142957086, 12.29794985069598, 21.247959373955528, 11.872143992590743, 11.936016163175024, 18.210193690350604]]}, "unique_id": "b521d354cd7968bac531fcba1d9111c7", "user": "cmr"}, "ids": [1], "nextid": 2}