step,computed_volume_A3,computed_free_energy_eV,coupled_max_component_eV_A,coupled_full_vector_norm_eV_A,rounded_components_reconstructed_norm_eV_A,SCF_iterations
1,37.21925004652585,-10.08360113,0.87572,1.5167510006095266,1.5167568929132975,11
2,37.474459440958945,-10.1032287,0.78816,1.3651350001058502,1.3651331646399922,4
3,37.96310584001525,-10.1367464,0.62222,1.0777140000463945,1.0777166534855067,4
4,38.64241574004121,-10.1749848,0.39507,0.6842640001432195,0.6842697656626369,6
5,39.4505801784116,-10.20882655,0.12999,0.22512400117490805,0.22512619150156654,6
6,40.31055996595772,-10.2322358,0.14622,0.2532270024187784,0.253225831028353,6
7,40.29905057768146,-10.2320023,0.14255,0.24689200024504643,0.2468922957485713,2
8,40.276327325996846,-10.23153571,0.13532,0.23438100013652985,0.2343753419197506,2
9,40.24297275379142,-10.23083547,0.12471,0.21600300005786957,0.21600405621191468,3
10,40.19984090746867,-10.22990397,0.11098,0.192216000065031,0.19221722529471702,4
11,40.14803339311268,-10.22874574,0.09446,0.16361100007640073,0.16360951928295617,4
12,40.08887027102167,-10.22737016,0.07558,0.13089800009549418,0.13089685328532538,4
13,40.023854326752776,-10.22579292,0.05479,0.09489400013172594,0.09489906374669878,4
14,39.954630649589824,-10.2240376,0.03262,0.056496000221254596,0.05649949734289678,4
15,39.882944563244465,-10.22213645,0.00962,0.01666100075025507,0.0166623287688126,4
16,39.81059569947548,-10.22013089,0.01363,0.023614000529346993,0.0236078525071638,4
17,39.73939322638674,-10.21807115,0.03656,0.06332300019740064,0.06332377752471816,4
18,39.74010261455918,-10.21809251,0.03633,0.06292700012713143,0.06292540583897732,2
19,39.74151700128847,-10.21813427,0.03588,0.06213700012874777,0.06214021000930074,2
20,39.743627621094035,-10.2181965,0.0352,0.06095900013123575,0.06095664196787746,2
21,39.74642131805772,-10.21827876,0.03429,0.059400000134680137,0.0593920221915368,2
22,39.749880667572754,-10.21838043,0.03318,0.057469000078303085,0.05746944579513535,2
23,39.753984311038266,-10.21850076,0.03186,0.055180000081551286,0.05518313872914443,2
24,39.75924688253628,-10.21865468,0.03016,0.052243000086135936,0.05223865235627734,2
25,39.76589378121933,-10.21884841,0.02802,0.04853500004120738,0.04853206362807994,2
26,39.77417031371338,-10.21908859,0.02536,0.04391900004553838,0.04392480847994673,2
27,39.78433131122508,-10.21938189,0.02209,0.038253000052283485,0.0382610023391965,2
28,39.79662359768793,-10.21973438,0.01813,0.03140000006369426,0.031402081141223746,2
29,39.81125386942689,-10.22015059,0.01342,0.023247000086032605,0.023244121837574332,2
30,39.828342253838116,-10.22063218,0.00793,0.013728000145687647,0.013735162904021197,2
31,39.84785377332059,-10.22117518,0.00165,0.002864000698323937,0.0028578838324886473,3
32,39.86950289504774,-10.22177098,0.0053,0.00918400021777003,0.00917986928011505,4
33,39.86935928409422,-10.22176694,0.00526,0.009104000219683652,0.009110587247812295,2
34,39.86907358875862,-10.22175912,0.00516,0.008945000223588594,0.008937382167055407,2
35,39.86864825456427,-10.22174748,0.00503,0.008709000229647488,0.008712215562071452,2
36,39.868086751397584,-10.22173211,0.00485,0.008396000238208667,0.008400446416709055,2
37,39.86739410610386,-10.22171315,0.00463,0.00801100006241418,0.008019395239043901,2
38,39.86657623346168,-10.22169075,0.00436,0.007556000066172578,0.007551741521000305,2
39,39.86553373293956,-10.22166219,0.00403,0.006976000071674312,0.006980164754502575,2
40,39.864227684070535,-10.22162637,0.00361,0.006249000080012802,0.006252703415323647,2
41,39.86261796675021,-10.22158219,0.00309,0.005353000093405566,0.0053520369953878304,2
42,39.86066811148841,-10.22152862,0.00246,0.004268000117150889,0.004260844986619438,2
43,39.85835047398483,-10.22146486,0.00172,0.0029790001678415526,0.0029791273890184687,2
44,39.85565523580221,-10.2213906,0.00085,0.0014790003380662222,0.0014722431864335457,2
45,39.85260288806005,-10.22130635,0.00013,0.00022000227271553357,0.00022516660498395403,2
46,39.85260615346205,-10.22130651,0.00013,0.0002180022935659164,0.00022516660498395403,2
47,39.852612780929995,-10.2213067,0.00012,0.00021500232556881797,0.0002078460969082653,2
48,39.85262230644814,-10.22130696,0.00012,0.00020900239233080564,0.0002078460969082653,2
49,39.85263521739573,-10.22130732,0.00012,0.00020200247523235947,0.0002078460969082653,2
50,39.852651019116266,-10.22130775,0.00011,0.0001930025906561878,0.0001905255888325765,2
51,39.8526696310289,-10.22130827,0.00011,0.00018300273222004093,0.0001905255888325765,2
52,39.85269344924959,-10.22130893,0.0001,0.00017,0.00017320508075688773,2
53,39.85272334307844,-10.22130975,9e-05,0.000153,0.00015588457268119897,2
54,39.85276029626385,-10.22131077,8e-05,0.000133,0.0001385640646055102,2
55,39.852805065370084,-10.22131201,6e-05,0.000108,0.00010392304845413265,2
56,39.85285330053356,-10.22131334,5e-05,8.100617260431455e-05,8.660254037844386e-05,2
57,39.85290944831139,-10.22131489,3e-05,5.000999900019995e-05,5.1961524227066324e-05,2
58,39.8529735087259,-10.22131666,1e-05,1.4035668847618199e-05,1.7320508075688774e-05,2
59,39.853044755890075,-10.22131863,1e-05,2.6019223662515374e-05,1.7320508075688774e-05,2
60,39.85304440461436,-10.22131862,1e-05,2.5019992006393607e-05,1.7320508075688774e-05,2