{"1": { "calculator": "gpaw", "calculator_parameters": {}, "cell": {"array": {"__ndarray__": [[3, 3], "float64", [27.203590000000002, 0.0, 0.0, 0.0, 27.20041, 0.0, 0.0, 0.0, 16.95477]]}, "__ase_objtype__": "cell"}, "ctime": 24.998646406273632, "dipole": {"__ndarray__": [[3], "float64", [-0.7370552673619383, 0.7364315306606467, -0.1857793862665668]]}, "energy": -616.777758210846, "forces": {"__ndarray__": [[94, 3], "float64", [-0.000624729550133416, -0.005576540797756968, -0.0038016802034860635, -0.0038608964055155182, -0.0029178896855936915, -0.008701286678439559, -0.0028671119752064064, 0.0025364886772689175, 0.0018475030996498174, 0.007415365940886867, 0.00033456108393197735, 0.010582578979092393, -0.005535884118265237, -0.0025936934814904554, -0.0002520252357633441, 0.0026739894804718198, -0.00019885592060405046, -0.0013443394108721184, -0.00021935676515224712, -0.007533284469520344, 0.010636561080413656, 0.006661871640838579, -0.001999446366483865, 0.008818062318277517, 0.0022269274161859144, -0.00623927001264388, 0.009173238080379714, -0.00016957145541256238, -0.003154647661180067, -0.0017334383077264994, 0.0017381380504850046, 0.005045522239934, -0.000758902274975622, 0.00015872396483257404, -0.0034382346837691863, 0.002242458043785296, -2.746629190591401e-06, -0.002999169032639552, 0.0014385310763739818, 0.002735611879907377, -0.0025801911189683446, -0.0030350945423142524, 0.0029724325636129876, -0.0009299630393234284, 0.0018993915040071516, 0.003843673073313885, -0.0015144636496436078, 0.0034344196247989237, -0.004563643826783934, -0.002509972565005301, 0.014695080849267558, 0.0035861386624303463, 0.0009972997033758436, 0.006916778951259256, 0.0012156896467775482, -0.001788351080949872, 0.0016017168804922145, -0.00406593985382746, -0.00970520067794391, 0.004153091195873486, 0.0019093691291581464, -0.004293944807061077, 0.002983007501640847, 0.003592976672543457, -0.0019167066109532413, 0.002190142993305221, 0.003311968288967457, 0.0002026966959813986, 0.0012489112152768913, -0.001065952828021576, -0.003915063994696626, 0.006702384905355156, 0.005411247667268777, 0.001279276688908166, -0.0035508498147270398, 0.0015443600810180298, 0.004406463484391135, -0.009303744870247297, 0.002072250303517644, 0.004198939876630531, 0.013952335964858852, 0.0077058975650776355, 0.00303716920149333, 0.0028781339641830127, -0.002668767906856187, 0.011356481009067826, -0.007279797302096615, -0.0022589890232797825, 0.0017449997887202659, -0.000960622514493805, -0.002859567765044715, 0.002616629978003826, -0.0010918882970280283, -0.00801981690803192, 0.0034064566707473977, -0.007849552447968916, 0.008026798941405677, -0.008131613012776276, 0.00734724207025112, -0.00017432165157322765, 0.0048343823696001525, 0.0030061727956154282, -0.005992150128827084, 0.0018205593382736628, 0.013152897446464522, -0.007761197683839513, -0.00406648577086588, -0.013988170096102827, -0.00432937791021837, 0.002446405174878645, -0.0011027107013480693, 0.002408799009129595, 0.004818249888040645, 0.0030752697197621083, -0.0021910451230646236, 0.0016358837143834134, 0.0047679287609440025, 0.010850614996947684, 0.012530640471354793, 0.008457499309239268, 0.005058632783040424, 0.006801748635080799, -0.0014313433381031716, -0.00025493458393230806, -0.0033121586680982303, -0.01324046585820427, 0.005468083903152303, 0.008088840011941847, 0.007349461179645265, 0.00401878968139238, 0.0049458591177463755, 0.002012181330534833, 0.0069212606126140466, -0.007012765932833448, -0.00582610796993659, -0.0019641696837757877, 0.0021032506582365435, 0.006571789394954785, 0.006474563237792769, -0.006573607963143155, -0.003478905361213948, -0.003326761412116432, 0.0032708397399128972, -0.01319003190902913, 0.0019327483869595959, -0.0017721343314375032, 0.014160099400883292, 0.0018740296573902468, -0.0017989375296631942, -0.005609181771225571, -0.0135251811614337, 0.013504224203702736, -0.02370764686772419, 0.007144232330910079, -0.007039556939285776, -0.00754397023430829, 0.007740429497718653, -0.007257450457771601, -0.007829571318346683, -0.005905680261764723, 0.0059623593203534326, 0.03414084616164906, -0.015167639179583551, 0.015335002032582451, 0.0185430202935776, -0.006219940926716612, 0.006013755882932429, -0.014467281665810322, 0.017806930035048456, -0.016387545247840002, 0.013473826711215608, 0.009473822424992675, -0.009628758527110988, -0.020467366869338914, -0.010385958833806152, 0.012076334830829795, 0.024154903483105707, -0.02252548434263397, -0.01889121247905942, -0.0009725326356745213, 0.020526181911211742, 0.02337284178311456, -0.0015642475249586212, 0.010404363685244012, -0.01072245855908506, -0.006504944591639764, -0.01278822914878753, 0.007219299607634106, 0.002930047179879525, -0.00711295107640288, 0.012646066918965297, 0.0027043707344214327, 0.008694308864074782, -0.009053851776449566, 0.006959599785130133, -0.007778791070844245, -0.003164516838116015, 0.003907694093887928, 0.0030834821374027196, 0.006905007081785885, 0.0033611228364243345, -0.004405712214190423, 0.0004706979763575476, 0.002734466553741596, 0.006260987525324133, 0.009458720358383235, -0.01776587545012625, -0.002043254006581753, 0.005966096373489243, 0.01267230248777064, -0.0005630041712112178, 0.0026496399769665815, 0.004923213244740275, -0.012692971126391792, -0.011202690500211027, 0.010362393822823762, -0.003544166170189945, 0.003652319729681926, -7.399711743605635e-05, -0.005878458670532448, -0.003057691614385446, 0.001758723451347079, -0.006130491179584513, -0.004532908188444451, -0.001349056910905158, 0.003288665082096134, -0.0002269348632384723, -0.011977125601824602, -0.008395305815657674, -0.005346859445534557, 0.005230184482139268, -0.005163197112615149, -0.00424708861876789, 0.000976748694789926, 0.0015908683368532834, -0.002172440669194939, -0.0075524346385032574, 0.006214539848169447, -0.006941217143469821, -0.009127387954764964, 0.003285655511703478, -0.0035072656287262706, -0.004119805609837295, 2.6468968085378085e-05, 0.00018975538057608635, -0.0015288765569736588, 0.0024178412065153547, -0.002899696769181548, -0.003991326166511595, -0.0005876062623346235, 0.0008860231861229128, -0.002005524542958286, 0.0004854315079358363, -0.00018915411302749684, -0.00011817673728444322, 0.0016427169002658538, -0.0014570343022096454, 0.00036526913221225, 0.003930111340947626, -0.0037862664173276164, -0.004160964170096088, -0.004741503568225294, 0.004857031351378691, 0.0029890476225846144, 0.0006606547262801432, -0.0005523579729198192, -0.003645028949667291, 0.003758178907963942, -0.0031914290907183733, 0.002579489955637778, 0.005372258722536775, -0.005158475775619209, -0.00573738967402355, -0.006508641518114966, 0.0062689196847099385, 0.009405818921039703, 0.0009209176030888772, 0.0010577839750067, 0.00534951475547353, -0.00039991905765858243, 0.0016519945614550775, 0.006114425110642241]]}, "magmom": 0.0, "mtime": 24.998646406273632, "numbers": {"__ndarray__": [[94], "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, 9, 6, 9, 6, 9, 9, 9, 6, 6, 6, 6, 1, 6, 1, 6, 8, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 9, 6, 9, 6, 9, 9, 9, 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__": [[94, 3], "float64", [11.98744893253479, 18.799551037275396, 8.802748007612818, 11.571965820923493, 17.407011865701286, 8.831490745068548, 10.221484162471748, 16.97956435871627, 8.842757659651665, 7.522441734830631, 13.165612599139648, 8.756082873736334, 17.82842485359653, 15.892667612847044, 8.776502880316707, 17.819543187551687, 13.157526132201154, 8.766870630679778, 14.03550518156407, 19.678570169919766, 8.75635744520929, 11.299920498536908, 19.660472952272553, 8.793086483399032, 7.54027202812604, 15.901171499523311, 8.792726162064895, 14.043840042590782, 9.382128546976583, 8.767324758450396, 11.308617481744498, 9.373103229010392, 8.77674756543567, 13.359897495101462, 10.24623592912403, 8.78136415763822, 13.777351255884202, 11.635461375578291, 8.798136542123514, 15.136230426891265, 12.065089841530135, 8.78819369687235, 11.982938825955364, 10.24507594471655, 8.78718203481541, 11.562373564808015, 11.635118221010625, 8.80628844478719, 13.363925085847896, 18.80507637432702, 8.784985519645424, 10.2148060921237, 12.06472686765429, 8.807213462418732, 16.95646811941461, 15.218264066461932, 8.78711028101656, 13.788844533725703, 17.41575524714974, 8.807933134033334, 15.566394556014533, 15.63878515242882, 8.806430373812129, 16.95534133497585, 13.841333740864291, 8.781097974169336, 15.566036221783673, 13.42394072748089, 8.798098975810287, 15.136798506679773, 16.98631829685972, 8.807156836397326, 8.401292148333196, 15.21376577031857, 8.802712219939554, 9.793887962502891, 15.629234694584003, 8.8316165494932, 8.395832733016274, 13.837318488052707, 8.785065292287754, 9.785192730167411, 13.412554269582072, 8.808098073669461, 12.685361493677695, 16.57808394048515, 8.831724321350908, 12.674115407968557, 12.472197316761719, 8.815837534182362, 14.729318440586287, 14.527110534310935, 8.815989546041182, 10.622709166351326, 14.51585121593729, 8.831888355913202, 12.676135045320583, 14.525095317558836, 8.8282091943016, 16.189209487714663, 18.059093321855567, 8.808302893953549, 16.692391571583954, 18.596928377953773, 10.015126077694655, 16.687816734287505, 18.594597715262605, 7.600290733907038, 17.673384081465755, 19.609853809714362, 10.028206665572066, 16.21414952810447, 18.14978501368118, 11.201918037146879, 17.667675677339197, 19.606087233991314, 7.583240842923725, 16.20425884005573, 18.144545014340032, 6.418832276723677, 18.161595476431565, 20.10675582597691, 8.802962999975723, 19.103230132920757, 21.071109997463015, 8.787915158434558, 18.14760974271572, 20.112175872561888, 11.192175283118054, 18.14442290292649, 20.111064236487522, 6.423103172392434, 9.158926171979337, 18.042239841408268, 8.834640536402834, 8.643010027122754, 18.558041102907254, 10.031185046781053, 8.668426764193745, 18.533018610686483, 7.607223085127213, 7.642457364930343, 19.5587598326631, 10.029382547794851, 9.00513390966869, 18.195753832010567, 11.010941130889975, 7.672535772042128, 19.528958493108842, 7.580453387747433, 9.074409866415545, 18.12715708619267, 6.665383667619554, 7.137334895656974, 20.06403194930072, 8.793815253880327, 7.263500704433829, 19.937832723877605, 11.299142574687675, 7.161434363721798, 20.040324711077975, 6.398865096912961, 6.163860428086174, 21.037506782895576, 8.905323922396514, 5.541898047283601, 21.659482320256494, 7.7709896620879375, 6.2639970238326885, 20.93648381407014, 11.570042053984826, 7.688933859313961, 19.51325257168658, 5.180548072826786, 6.219016924166731, 20.98067737909832, 12.68011257334141, 5.265938615962319, 20.65450381719166, 11.169302379862074, 6.5454144140051165, 21.934967766031292, 11.169972615356164, 4.819492999824418, 22.381143074454382, 8.213522163393453, 4.994833667269564, 20.92689323085421, 7.136900187628925, 6.274417856925299, 22.20750945375145, 7.137627218437237, 7.154583065421726, 20.04790864836714, 4.365605819781655, 7.50210369481576, 18.416177473843042, 5.082904851852236, 8.786030093221052, 19.700238073152672, 5.083597121884872, 9.142054054239525, 11.012488008381744, 8.808617403734392, 8.606208830078563, 10.514158507120229, 7.600716355021155, 8.604390554141448, 10.509587586675236, 10.015560646489241, 7.594579861307064, 9.534560725767472, 7.583750381886067, 9.056171457543243, 10.997812642320898, 6.4191724853897245, 7.591332702837662, 9.528765927200002, 10.028724909547492, 9.051652224205275, 10.98805342828417, 11.202226397221095, 7.094186357980378, 9.040627584210997, 8.803522651337657, 6.129752031286698, 8.099176189540065, 8.788189924948622, 7.089019082698911, 9.054771809541727, 11.19283871206149, 7.089677576294147, 9.057976636901369, 6.423561240864744, 16.149100529248265, 11.052183949817593, 8.765024436402975, 17.02267673135783, 10.178081908993377, 8.746827993245226, 18.036212373433173, 9.165441519872646, 8.76507513878574, 18.52722115067905, 8.674526542755332, 10.00733070880647, 18.567720511451373, 8.634340789101657, 7.555617366667403, 19.517793652288045, 7.684675592906027, 10.04055583929634, 18.11369504081662, 9.087109335232775, 10.94657479219105, 19.557752177799653, 7.6443708018436896, 7.595041836133505, 18.187714772870038, 9.014020045524218, 6.5882696243688725, 20.04095782852675, 7.1617491624692065, 8.833819813049738, 19.896875924254683, 7.305748037705096, 11.008048021535942, 19.984017880387743, 7.217735232131056, 6.666672081183498, 21.09719190802653, 6.106170675272292, 8.815089582063992, 21.589556044205203, 5.613225583617575, 7.798129958991967, 21.481075002274054, 5.7237857340012726, 10.081441632953325, 22.171873682262007, 5.032318186616554, 9.915748478733837]]}, "unique_id": "a8c02028433be064d36c2472493312d7", "user": "cmr"}, "ids": [1], "nextid": 2}