{"1": { "calculator": "gpaw", "calculator_parameters": {}, "cell": {"array": {"__ndarray__": [[3, 3], "float64", [27.1831, 0.0, 0.0, 0.0, 27.1875, 0.0, 0.0, 0.0, 19.3163]]}, "__ase_objtype__": "cell"}, "ctime": 24.97370765750682, "dipole": {"__ndarray__": [[3], "float64", [-0.4263929910447883, 0.4268128715854419, 0.2625803544517057]]}, "energy": -812.8882878034168, "forces": {"__ndarray__": [[130, 3], "float64", [0.0033403924152282586, 0.0015076291446754712, 0.003781450799568307, -0.0030019569842566424, 0.0012490605980683192, 0.0002826427309158771, 0.008047737906380997, -0.0054006454300282464, 0.005363748691825244, -0.016729699622102145, -0.0034535648478851966, -0.00023261680120453013, 0.006649229903706561, -0.010611880309865176, 0.002951448108306425, -0.008952304987316802, -0.014133909212532832, -0.002818100952909879, -0.003025710666085952, 0.014524915166801704, -0.00015992560751120434, 0.005130239728462527, -0.01293330195707753, 0.0009934250726049895, 0.003076250580591104, 0.000805406536727662, -0.0023665007120815063, 0.013140996221399064, 0.0038444124897496885, -0.0016735435699154445, 0.0031755482377299965, -0.008435168548535921, 0.0018952106408084628, 0.002082782865442466, 0.009542093877257874, -0.003025713318713775, 0.0009100855351708231, 0.01005131474957186, 0.0015324181273278655, 0.008015452479136436, -0.009167818946658166, 0.001070656601455707, 0.0033624804919748868, 0.004256423637059583, 0.0005308405861313817, -0.01417731463559775, 0.0026754323344528328, 0.0021884161898077232, 0.01572007850478176, -0.006114525022469875, 0.001746357743372588, -0.016357053692136907, -0.004305117709922847, 0.0012217868562294765, 0.0039986402342807505, -0.0066193328746788835, -0.002606745299549217, 0.010899749566849732, -0.003999745265428841, -0.0004340308695650471, 0.007412313182903743, 0.01251717053083176, -0.001408530515438005, -0.006219080448116748, -0.016346573858470794, -0.0024712497648951767, -0.006892918685338443, -0.007070449225380335, -0.0007084833512613677, 0.00552350031537669, 0.009275182283225759, 0.0016597284735611478, -0.00243346708489447, -0.01247313685404196, -0.00032321802183560733, -0.0031952363011803955, -0.004737282665461867, -0.0006409276851179207, 0.002139641832252901, -0.0005414467539666032, 0.0005550163628316451, -0.0060056260422088415, -0.009964442475392845, -0.0014076553050204408, 0.0006821569302863092, -0.013497374314295865, -0.0005659476689953882, -0.01201097853408938, 0.01111875440935899, 0.0011171627901655683, -0.004805059831265606, 0.012608046006608642, -0.0049860451648228565, 0.00898892533407277, -0.00806342928277421, -0.005899026269478137, -0.0008090671448578062, -0.004410899864154057, -0.004557617029096228, 0.0187844500365858, -0.0008364873315566874, 0.0008969786641855876, 0.016227503695463996, -0.0006834033040408297, 0.0033741979217511288, 0.011369512793401084, 0.00240988208765266, -0.0028415099209710146, -0.005030845343545654, 0.006160105404045186, -0.00389263742495509, 0.016424588029637404, 0.003091757044845448, 0.00934902826507373, -0.005875651584449845, 0.005762586190549993, 0.003479699644355433, 0.007507722569044176, 0.004646955924405289, -0.009342975154429832, 0.002042148146101793, 0.008898286977415223, -4.605188987334166e-05, 0.005124706978376457, -0.008439178567741689, 0.0009885540802492775, 0.005780152097123535, 0.007288193639099233, 0.0034814695820267, 0.0035128816282904026, 0.0016434717953232414, -0.004795636307196437, 0.005037310942722069, 0.005098863587996928, -0.0015720784190859523, 0.003266782279479763, 0.0038837132293829415, -0.002117501793828921, -0.003297629820667922, 0.005068950475442763, -0.00020648739010270127, 0.0032102714086924503, 0.0038272203821183744, 0.0002930830969827319, -0.0037887642718607982, 0.01461200718430216, -0.009868033512337284, 0.0006899873122610304, 0.009426393433182441, 0.0026544054575228827, -0.004222625214867912, 0.0007350331870898622, 0.006685344785844581, 0.014633243548611357, 0.004212184289291717, -0.0019445868147742365, 0.017589427250886785, -5.235029484561009e-06, -0.006598462163316001, 0.008257845098732753, 0.0035743190853767953, 0.001188665331291953, 0.014601169217541093, -0.003275159491227666, 0.007243757014360702, 0.003929962164389056, 0.007533671995501076, -0.0016367306533005784, 0.0013345572459388486, 0.005871511872041081, 0.004176089441285039, 0.003531700549549119, 0.002147609589267209, 0.0016636388675506967, -0.0009372244599357184, 0.0020908088628165114, 0.004063247250627162, 0.009689061411714021, -0.00445986444775031, -0.005885057753865825, 0.009092177153295612, 0.007878443698462958, 0.0003156749245539741, 0.012434341795290309, 0.0016983624165841957, 0.006436479629800266, 0.011373751428499368, 0.0016891556441248252, 0.005990026673655825, 0.0005242775232931404, -0.00023323189557855907, -0.000675408544477396, 0.0009328048455237593, 0.008453129192642909, 0.0002460784149716907, -0.008756502925358048, 0.012058862314257667, 0.005894357548001115, -0.0005389259844818515, 0.0021165017134637926, -0.00010794444596127397, -0.007973415257890509, 0.011764557389876864, -0.0028913182123950784, -0.0072225972749596, 0.00925297435135217, 0.004324521006553377, -0.009250044009870072, 0.008854443175951325, -0.002639443844064879, -0.014229800330466402, 0.007814293932323238, 0.00836323444118043, -0.001131518254398625, 0.0021333611994907805, -0.005793473687543021, 0.01795590936727773, -0.019522549373334572, -0.01187325866851016, -0.0038995939408287385, -0.002436271347648453, 0.005770187446027938, 0.014577990384317997, -0.024161089864376987, 0.015967680967105644, -0.014279418110913955, 0.008095473234417392, -0.0016802097714686641, 0.007424062523572127, -0.006205785069725805, 0.00308362366288249, 0.006660760936498508, -0.008871316646198916, -0.0040032952257494075, 0.017882830195518496, -0.015549950426699426, 0.00011013135742173401, -0.0018141811928455277, -0.01871066659562235, 0.00043252329881980384, 0.00027968512246632463, -0.013185568164582424, -0.001759924945964839, 0.0019403436044702924, -0.016793887135695473, 0.002162044962799765, -0.005040876029117716, -0.000355528371198327, 0.005033744995258194, -0.004309561339293482, -0.01642971413716829, -0.008459943660162637, -0.003488826674019622, -0.004679992577106918, -0.002883369859844748, -0.003524923458009378, -0.02170912506228969, 0.007867079222317304, -0.004942163345137336, -0.008267242751713845, 0.0006401633618560652, -0.0029354108067193413, 0.00035535546267928693, 0.0005465729821009524, -0.0065508043172467535, -0.0090362184232501, 0.0071482801600828315, -0.0030542987465504022, -0.004295851148923142, 0.0007246561171161021, -0.004319966113773084, -0.0004156811413908061, -0.0024551427297325188, -0.002654316231765982, -0.0050950821607964455, -0.0009201779474039042, 0.006475309945959678, -0.014452763538932812, 0.007868255483740101, -0.004284159409059612, -0.010233413795963247, 0.0031889435870584622, 0.00025294315714928105, -0.017844111950478213, -0.003291492342330712, 0.0008607308463555712, -0.012502029251946298, -0.0026324300060972285, 0.0006790366172238949, -0.0006739302198207726, 0.005551357879130309, -0.01024846492998578, -0.001661212272115942, 0.004250125761602514, -0.012567041459619125, 0.00269155788951178, -0.004556171411408857, 0.00011298679032087868, -0.00443403247826024, 0.005613144492166012, -0.011009576020753174, 0.0029951808728976353, 0.004032191957189844, -0.00842525992571603, -0.004861533926205507, -0.004773592839664055, -0.0038184788264806284, -0.0011299559223681747, 0.0012753919795828966, -0.0037036642663319606, -0.004679863337100055, 0.0010115243763893869, -0.005176115364959968, -0.0023806657746415784, 0.002486723578613447, -0.01416584615462711, 0.005546491271577168, -0.004172484786801933, -0.0019593794347764026, -0.0012648184248311327, -0.0031674687692625912, -0.014340354096304055, 0.006165416696030732, 0.004383686703722595, -0.008656276685274251, 0.0012787708756244577, 0.0013200857159726914, -0.0006962239166106398, -0.0015411134600351879, -0.0026233417647442583, -0.0012325269034913838, -0.013127557645255767, 0.005815376397829736, -0.00033617656202095515, -0.015524845435197042, 0.007050111571397903, -0.007970083173524553, -0.005226473756243736, 0.0008494233948124873, 0.0069659632528831054, -0.008460323095568533, -0.003393772073791516, 0.020226369446768235, -0.030778670117376287, -0.0016937717960140957, 0.0012668570371109598, -0.002999740469385988, 0.01323997659599154, 0.00041228428622546934, 0.004719715381177967, 0.009102022144986559, -0.002373136559044597, -0.003388617834571124, -0.005295938159143958, -0.007906739403021541, 0.0076590708779520145, 0.022015635886729765, -0.0022789086539120183, 0.0027324096437607768, 0.0016381216115382321, 0.0032697678764649547, 0.00013786157591660805, 0.009547437645814639, -0.012421982698481562, 0.008134454808863028, 0.016604495432414226, -0.005067175220705047, -0.0017469197140051618, 0.007189420214578157, 0.0007641429524407043, 0.0019018264455751522, 0.002184179305752503, 1.1985138414971675e-05, 0.002104206913973648, 0.0009105632313387709, -0.00881835879833832, 0.007808487558469788, 0.02396945004324789, 0.009804463183845343, -0.005863780302771617, -0.004707917740342896, 0.014284155306492009, -0.010631785875685208, -0.0066282955823900565, -0.010206006857025975, 0.012409209637866268, 0.010319047137049248, -0.023832119726721432, 0.023406400976379475, 0.009074989957380663]]}, "magmom": 0.0, "mtime": 24.97370765750682, "numbers": {"__ndarray__": [[130], "int64", [6, 6, 6, 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, 7, 7, 7, 7, 30, 6, 6, 6, 6, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 1, 6, 6, 6, 6, 1, 6, 1, 6, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 6, 1, 6, 1, 1, 6, 8, 8, 1]]}, "pbc": {"__ndarray__": [[3], "bool", [false, false, false]]}, "positions": {"__ndarray__": [[130, 3], "float64", [11.923865389918667, 18.843513571917818, 9.662818794116735, 11.48703824120436, 17.457381194940467, 9.662591502723625, 10.133598010512358, 17.042367790515442, 9.66422356193827, 7.4964535900233145, 13.18024387916236, 9.659798644846779, 17.742227367792108, 15.941250466359287, 9.659374440631655, 17.7839543451717, 13.197562456958385, 9.65655837384547, 13.994955675748342, 19.682821976288277, 9.662234438205955, 11.25490898454348, 19.719709407513065, 9.664295965248284, 7.459505082088877, 15.919936740822681, 9.661271555090417, 13.978151108020679, 9.390412691775609, 9.660948105989513, 11.234907623735314, 9.430122382617446, 9.662237891390667, 13.307478738583809, 10.265493669137316, 9.660629346337208, 13.744730223681165, 11.649385820469922, 9.658033889654071, 15.106206872217186, 12.069919029902717, 9.655772869982908, 11.929493620115482, 10.285520668624393, 9.661567219634058, 11.530755172560523, 11.68362888162575, 9.660449658626689, 13.30130321106359, 18.827176114891, 9.661880135342042, 10.187984398503021, 12.125441450980347, 9.661450417081998, 16.8876650477733, 15.245751782262717, 9.661140944134798, 13.704613007652469, 17.430720655590516, 9.661852611095409, 15.49060349501259, 15.645694550614525, 9.663798899809391, 16.908334546694206, 13.868061883610263, 9.658832453141077, 15.524810798779818, 13.431203490567043, 9.660091322586071, 15.05090427618931, 16.989788163280977, 9.662917643296447, 8.335605950106773, 15.25143538079493, 9.662129558126827, 9.721133494461798, 15.68853211007167, 9.664220037498735, 8.35183063140444, 13.873903229543993, 9.661257600517574, 9.748448579961023, 13.471854859576611, 9.66266977228428, 12.588690180836357, 16.61013595890695, 9.661519314426933, 12.653895345867793, 12.501807170627524, 9.658640309031865, 14.672662472243905, 14.521664992429432, 9.664748845561483, 10.5684808608417, 14.5872235077203, 9.664699315094719, 12.621190457941573, 14.555086344595816, 9.664209480534673, 16.104543491642072, 18.056843180714317, 9.662588806224226, 16.601831708654984, 18.556193528852937, 10.881817173715762, 16.596754637854406, 18.558738143287727, 8.442638679764707, 17.593266413980604, 19.559696455521113, 10.903303574573487, 16.19574815946289, 18.139475597001308, 11.821607418052249, 17.58649397402499, 19.56363979609952, 8.418541324812233, 16.188714056566102, 18.14318745517321, 7.503395531803508, 18.060989844144487, 20.04789538318422, 9.660357999222356, 18.83320901312827, 20.84263155571509, 9.659078315542356, 18.1492975273837, 20.121499759684387, 12.229926445118492, 17.737573019668652, 21.60848765361695, 12.363920892676175, 17.615515594743552, 19.35137002964467, 13.457933752457107, 19.693400003938716, 20.01718581970663, 12.230361406857476, 18.14706201596205, 22.221870887440886, 11.530064341129824, 16.62971200157185, 21.71806045458325, 12.354902917884841, 18.12073963599189, 22.033441705353525, 13.320725372634515, 17.87639128321462, 18.26978679614001, 13.412786023065694, 18.068313435746482, 19.769425847880022, 14.385644839383149, 16.50976273613588, 19.436863605909423, 13.558981767216235, 20.10422852966163, 20.399531128312987, 13.192838525499385, 20.023413929039837, 18.96164182125998, 12.103740888745385, 20.145751104974895, 20.616920367399818, 11.409161541343847, 18.143053253334823, 20.125145954026628, 7.091835295345245, 19.67831469732695, 19.93423353952694, 7.05956427342919, 17.541727922396817, 19.416270161451276, 5.85854112988532, 17.81437329545285, 21.634951395097982, 6.9974291256461365, 20.178700760207416, 20.480478076490623, 7.890136825482999, 19.94675808309323, 18.85753901109514, 7.149287724331958, 20.096460667730582, 20.318003114158874, 6.100667001601133, 16.438124449975167, 19.55248165427863, 5.79414690832957, 17.985089145677996, 19.842285417604568, 4.9297283731696675, 17.756324511322077, 18.323669621824468, 5.8625751083105335, 18.198037227503104, 22.05629978990268, 6.039229755581783, 16.715345651915438, 21.808524145458236, 7.038567841762304, 18.281740686720973, 22.206732141380225, 7.830364204597445, 9.067975835374009, 18.1049925914978, 9.663887876933327, 8.558374344938356, 18.61668598459964, 10.88042860187151, 8.558672215852598, 18.61396468067278, 8.44576809316577, 7.565199220952332, 19.614293870234995, 10.87815224451238, 8.949059734154568, 18.225993578005735, 11.840203133836443, 7.565701313660645, 19.611806072123482, 8.444991670794762, 8.951165629118849, 18.222632075400504, 7.487136941796935, 7.066502367687147, 20.116683822385575, 9.660804980402228, 7.176257855062022, 20.00490814875614, 11.83855012626404, 7.178587371902773, 20.001749245322333, 7.483675758439214, 6.28530133251976, 20.901871807396752, 9.659798382533744, 9.121836602336955, 11.071733623145454, 9.66086857240283, 8.61958201365186, 10.58019476011847, 8.441128295628692, 8.621943424019685, 10.57634043321352, 10.880115012535358, 7.613417317367506, 9.592945998872581, 8.4180270120776, 9.034299182623512, 10.990404950014355, 7.502385817829685, 7.617261223085475, 9.587187785863632, 10.90272285473824, 9.038484461869135, 10.98417307948133, 11.81929755069432, 7.1276815044631, 9.119386324643889, 9.66007660468489, 6.33592610893447, 8.34402415708536, 9.659331974548465, 7.06036162001979, 9.03077401480663, 12.231030792482908, 7.196066583605652, 7.488684173139147, 12.241562749598307, 7.812841101645184, 9.585526412711598, 13.4602340206583, 5.5665163007092335, 9.418137562324995, 12.354751388825429, 6.614480270546489, 7.019049954507594, 11.4172557512661, 8.260114124154738, 7.182742540748773, 12.125186215917145, 6.816190303204461, 7.074340235996116, 13.203402095480747, 7.710951024757936, 10.690753676164178, 13.550374924432269, 7.392491992685339, 9.136206280470251, 14.388494279363831, 8.898413975985678, 9.339154616911628, 13.427221525804274, 5.141428034889883, 9.03464966027675, 13.311151448656721, 5.438715870451414, 10.524295018487376, 12.335942823795536, 4.966309486655153, 8.993408919184942, 11.518968822502794, 7.05478790087552, 9.038622252975497, 7.090329322321271, 5.546519266484952, 9.374600828377877, 6.993605410340751, 7.768554565730865, 9.636603421899963, 5.858116494815852, 7.242274899650008, 7.503235212795519, 7.058683916259355, 4.971878509372949, 8.911641813791448, 7.827006932861165, 5.379326794890528, 10.474712978650297, 7.034263999735354, 5.1239668463887735, 8.99279172055445, 6.03531402783842, 8.860404544360447, 9.418259462812301, 5.863978820462413, 7.342578652458005, 9.19362957781544, 4.92917416706117, 7.636190612988451, 10.74059904051068, 5.79201306552899, 6.858916809032368, 7.086519760427997, 6.098959365688484, 8.317958873657593, 7.231168871577011, 7.150831625023873, 6.692208837038404, 7.0040852225263475, 7.887323060329569, 16.120044128497952, 11.058301509799344, 9.648472253417435, 16.99430326838124, 10.183485008571843, 9.641769780010538, 18.007879932150775, 9.169532515506996, 9.66367303801058, 18.50454837925792, 8.677033592899436, 10.904177968631467, 18.53789614935292, 8.639331582289941, 8.451816733274697, 19.49538366357958, 7.687095947419237, 10.932314469690148, 18.093128782457345, 9.087547484281442, 11.845211319900642, 19.529250689706704, 7.65141012651502, 8.485164014692167, 18.157076926002595, 9.02187508802287, 7.485801187604821, 20.014752968703707, 7.167163132600646, 9.72314379719846, 19.8772961429512, 7.306002439846498, 11.897806766153687, 19.95547690343463, 7.227274821321558, 7.555124998647943, 21.07049671979997, 6.11352623629216, 9.691137696670655, 21.553727157701555, 5.634253711568129, 8.662721386285847, 21.46833103043395, 5.713386482093084, 10.948713341445393, 22.158680472867267, 5.025188395346293, 10.76436867925305]]}, "unique_id": "27a79c7df81b69eb424ea24cf196eadf", "user": "cmr"}, "ids": [1], "nextid": 2}