Hugging Face's logo

Spaces:
atomind
/
mlip-arena
Running

App Files Community
1
cyrusyc commited on
Commit
5f29db9
·
1 Parent(s): f861d62

clean up

Browse files
Files changed (21) hide show
  1. mlip_arena/tasks/diatomics/gpaw/AlAl_AFM/traj.extxyz +0 -108
  2. mlip_arena/tasks/diatomics/gpaw/BB_AFM/traj.extxyz +0 -100
  3. mlip_arena/tasks/diatomics/gpaw/CC_AFM/traj.extxyz +0 -92
  4. mlip_arena/tasks/diatomics/gpaw/ClCl_AFM/traj.extxyz +0 -88
  5. mlip_arena/tasks/diatomics/gpaw/HH_AFM/traj.extxyz +0 -68
  6. mlip_arena/tasks/diatomics/gpaw/HH_FM/traj.extxyz +0 -16
  7. mlip_arena/tasks/diatomics/gpaw/HH_NM/traj.extxyz +0 -64
  8. mlip_arena/tasks/diatomics/gpaw/HeHe_AFM/traj.extxyz +0 -80
  9. mlip_arena/tasks/diatomics/gpaw/HeHe_NM/traj.extxyz +0 -80
  10. mlip_arena/tasks/diatomics/gpaw/KK_AFM/traj.extxyz +0 -120
  11. mlip_arena/tasks/diatomics/gpaw/LiLi_AFM/traj.extxyz +0 -104
  12. mlip_arena/tasks/diatomics/gpaw/LiLi_NM/traj.extxyz +0 -100
  13. mlip_arena/tasks/diatomics/gpaw/MgMg_FM/traj.extxyz +0 -120
  14. mlip_arena/tasks/diatomics/gpaw/NN_AFM/traj.extxyz +0 -84
  15. mlip_arena/tasks/diatomics/gpaw/NaNa_AFM/traj.extxyz +0 -112
  16. mlip_arena/tasks/diatomics/gpaw/NeNe_AFM/traj.extxyz +0 -84
  17. mlip_arena/tasks/diatomics/gpaw/OO_AFM/traj.extxyz +0 -76
  18. mlip_arena/tasks/diatomics/gpaw/PP_AFM/traj.extxyz +0 -92
  19. mlip_arena/tasks/diatomics/gpaw/SS_AFM/traj.extxyz +0 -88
  20. mlip_arena/tasks/diatomics/gpaw/SiSi_AFM/traj.extxyz +0 -108
  21. mlip_arena/tasks/diatomics/gpaw/run.ipynb +2273 -50
mlip_arena/tasks/diatomics/gpaw/AlAl_AFM/traj.extxyz DELETED
@@ -1,108 +0,0 @@
1
- 2
2
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6211839425879977 free_energy=-0.6211839425879977 dipole="6.2728332405577e-15 -9.623744953909018e-08 -1.933121148461594e-07" magmom=-6.830232725132539e-16 pbc="T T T"
3
- Al 3.48750000 6.97500000 6.97500000 1.00000000 0.15369456
4
- Al 10.46250000 6.97500000 6.97500000 -1.00000000 -0.15369456
5
- 2
6
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6219467088788766 free_energy=-0.6219467088788766 dipole="8.875309636845596e-15 -7.33315782452558e-08 -1.515109772333393e-07" magmom=-3.5896005129620507e-16 pbc="T T T"
7
- Al 3.59371154 6.97500000 6.97500000 1.00000000 0.15354699
8
- Al 10.35628846 6.97500000 6.97500000 -1.00000000 -0.15354699
9
- 2
10
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6243302488383324 free_energy=-0.6243302488383324 dipole="-1.4875787528064904e-14 -5.6748056138324124e-08 -9.817299463588102e-08" magmom=-1.8464343279976027e-15 pbc="T T T"
11
- Al 3.69992308 6.97500000 6.97500000 1.00000000 0.15307772
12
- Al 10.25007692 6.97500000 6.97500000 -1.00000000 -0.15307772
13
- 2
14
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6285904179108008 free_energy=-0.6285904179108008 dipole="1.0568002669492014e-15 -6.554787084041761e-08 -1.0405598532328433e-07" magmom=1.242100911052013e-15 pbc="T T T"
15
- Al 3.80613462 6.97500000 6.97500000 1.00000000 0.15225439
16
- Al 10.14386538 6.97500000 6.97500000 -1.00000000 -0.15225439
17
- 2
18
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6351912001297053 free_energy=-0.6351912001297053 dipole="8.538872224240058e-15 -1.1012380841720132e-07 -1.4129108546456415e-07" magmom=-2.7301068984096275e-15 pbc="T T T"
19
- Al 3.91234615 6.97500000 6.97500000 1.00000000 0.15100485
20
- Al 10.03765385 6.97500000 6.97500000 -1.00000000 -0.15100485
21
- 2
22
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6448433146973004 free_energy=-0.6448433146973004 dipole="-6.32006834727156e-16 -9.845412252132663e-08 -9.038992781131464e-08" magmom=-4.074700359568618e-15 pbc="T T T"
23
- Al 4.01855769 6.97500000 6.97500000 1.00000000 0.14915445
24
- Al 9.93144231 6.97500000 6.97500000 -1.00000000 -0.14915445
25
- 2
26
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6585734941091415 free_energy=-0.6585734941091415 dipole="6.94364337846804e-16 -5.408769024873925e-08 3.264724266858107e-08" magmom=-6.393995571623049e-15 pbc="T T T"
27
- Al 4.12476923 6.97500000 6.97500000 1.00000000 0.14646076
28
- Al 9.82523077 6.97500000 6.97500000 -1.00000000 -0.14646076
29
- 2
30
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6778223064732154 free_energy=-0.6778223064732154 dipole="1.0829966804732836e-16 -7.618818055947122e-08 6.160161569491757e-08" magmom=4.591667455545961e-16 pbc="T T T"
31
- Al 4.23098077 6.97500000 6.97500000 1.00000000 0.14261859
32
- Al 9.71901923 6.97500000 6.97500000 -1.00000000 -0.14261859
33
- 2
34
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.704586737205112 free_energy=-0.704586737205112 dipole="-3.1042917577100925e-14 -1.1350592970825699e-07 7.773744794192934e-08" magmom=-1.4662860181781592e-15 pbc="T T T"
35
- Al 4.33719231 6.97500000 6.97500000 1.00000000 0.13705960
36
- Al 9.61280769 6.97500000 6.97500000 -1.00000000 -0.13705960
37
- 2
38
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7416152861921851 free_energy=-0.7416152861921851 dipole="-1.9776787724214112e-13 -1.3076172726153117e-07 1.4275138554194158e-07" magmom=4.170437006912502e-15 pbc="T T T"
39
- Al 4.44340385 6.97500000 6.97500000 1.00000000 0.12905575
40
- Al 9.50659615 6.97500000 6.97500000 -1.00000000 -0.12905575
41
- 2
42
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7926799504380018 free_energy=-0.7926799504380018 dipole="-7.226536449070043e-12 -1.2573981649106995e-07 3.8864063181783755e-07" magmom=3.5360426139230188e-15 pbc="T T T"
43
- Al 4.54961538 6.97500000 6.97500000 1.00000000 0.11698093
44
- Al 9.40038462 6.97500000 6.97500000 -1.00000000 -0.11698093
45
- 2
46
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8629470727003025 free_energy=-0.8629470727003025 dipole="3.556230515314992e-09 -2.7807322988153394e-07 1.540681474268477e-06" magmom=-4.1601578191565165e-16 pbc="T T T"
47
- Al 4.65582692 6.97500000 6.97500000 1.00000000 0.09766775
48
- Al 9.29417308 6.97500000 6.97500000 -1.00000000 -0.09766775
49
- 2
50
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9595060685451859 free_energy=-0.9595060685451859 dipole="9.939519936355095e-08 -5.84190770051821e-07 4.963050907688236e-06" magmom=8.739982800520907e-14 pbc="T T T"
51
- Al 4.76203846 6.97500000 6.97500000 1.00000000 0.06176082
52
- Al 9.18796154 6.97500000 6.97500000 -1.00000000 -0.06176082
53
- 2
54
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.267437170171436 free_energy=-1.267437170171436 dipole="5.224114439015155e-06 -2.9777542883834636e-06 1.645615936820468e-05" magmom=5.531430575063449e-14 pbc="T T T"
55
- Al 4.86825000 6.97500000 6.97500000 1.00000000 0.00032300
56
- Al 9.08175000 6.97500000 6.97500000 -1.00000000 -0.00031875
57
- 2
58
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4079941729045744 free_energy=-1.4079941729045744 dipole="-2.1362419122395366e-05 -1.0293272690212933e-07 1.038459817127984e-07" magmom=4.856210641688353e-09 pbc="T T T"
59
- Al 4.97446154 6.97500000 6.97500000 1.00000000 0.00000833
60
- Al 8.97553846 6.97500000 6.97500000 -1.00000000 -0.00000791
61
- 2
62
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.5581230188743378 free_energy=-1.5581230188743378 dipole="-2.1750659289109113e-06 -6.727232645881669e-08 1.6461286542680374e-07" magmom=1.901393281288933e-09 pbc="T T T"
63
- Al 5.08067308 6.97500000 6.97500000 1.00000000 0.00000029
64
- Al 8.86932692 6.97500000 6.97500000 -1.00000000 -0.00000016
65
- 2
66
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7128073629408975 free_energy=-1.7128073629408975 dipole="-2.5444649903980966e-07 -5.441246397051998e-08 8.222288008638125e-09" magmom=1.6478737031576863e-10 pbc="T T T"
67
- Al 5.18688462 6.97500000 6.97500000 1.00000000 0.00000008
68
- Al 8.76311538 6.97500000 6.97500000 -1.00000000 -0.00000000
69
- 2
70
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.8639212421768896 free_energy=-1.8639212421768896 dipole="8.213681941097534e-09 -5.2174531784555236e-08 -2.574647398177945e-09" magmom=-2.2243136969404205e-11 pbc="T T T"
71
- Al 5.29309615 6.97500000 6.97500000 1.00000000 0.00000002
72
- Al 8.65690385 6.97500000 6.97500000 -1.00000000 0.00000001
73
- 2
74
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.998357463848175 free_energy=-1.998357463848175 dipole="-4.5227670447197124e-11 -6.92569997435782e-08 -1.2373957331793428e-08" magmom=-3.307268411853937e-11 pbc="T T T"
75
- Al 5.39930769 6.97500000 6.97500000 1.00000000 0.00000001
76
- Al 8.55069231 6.97500000 6.97500000 -1.00000000 0.00000000
77
- 2
78
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0944026842619055 free_energy=-2.0944026842619055 dipole="2.850866595324477e-10 -5.9192232871971734e-08 -7.621452935695489e-08" magmom=1.56232636541633e-11 pbc="T T T"
79
- Al 5.50551923 6.97500000 6.97500000 1.00000000 0.00000000
80
- Al 8.44448077 6.97500000 6.97500000 -1.00000000 0.00000000
81
- 2
82
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.1143371099724053 free_energy=-2.1143371099724053 dipole="-1.487623441521709e-10 -4.321391625060662e-08 7.24434708028127e-09" magmom=3.7376727704096456e-11 pbc="T T T"
83
- Al 5.61173077 6.97500000 6.97500000 1.00000000 0.00000001
84
- Al 8.33826923 6.97500000 6.97500000 -1.00000000 0.00000001
85
- 2
86
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9897818939177023 free_energy=-1.9897818939177023 dipole="-2.634522713411097e-10 -2.7610198105096165e-06 -6.321743670524253e-07" magmom=2.095634881139127e-12 pbc="T T T"
87
- Al 5.71794231 6.97500000 6.97500000 1.00000000 0.00000001
88
- Al 8.23205769 6.97500000 6.97500000 -1.00000000 0.00000001
89
- 2
90
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9835177346523165 free_energy=-1.9835177346523165 dipole="-6.009654823032084e-06 0.0008471177211381826 -0.00048209236599429975" magmom=6.202772721315827e-14 pbc="T T T"
91
- Al 5.82415385 6.97500000 6.97500000 1.00000000 -0.00000213
92
- Al 8.12584615 6.97500000 6.97500000 -1.00000000 -0.00000424
93
- 2
94
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.3204249362061988 free_energy=-1.3204249362061988 dipole="6.631029021182319e-10 1.2629162526420803e-05 -5.629328999872716e-06" magmom=-1.105389832956835e-08 pbc="T T T"
95
- Al 5.93036538 6.97500000 6.97500000 1.00000000 -0.00000092
96
- Al 8.01963462 6.97500000 6.97500000 -1.00000000 0.00000086
97
- 2
98
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.3488769610296157 free_energy=0.3488769610296157 dipole="3.80160592130083e-09 4.754144678326283e-08 -2.4658189701834224e-08" magmom=-1.9072356412261035e-13 pbc="T T T"
99
- Al 6.03657692 6.97500000 6.97500000 1.00000000 -0.00000019
100
- Al 7.91342308 6.97500000 6.97500000 -1.00000000 0.00000018
101
- 2
102
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=3.8255572366167505 free_energy=3.8255572366167505 dipole="-4.047762428028649e-10 -1.6580222554784725e-08 -2.830385653788117e-08" magmom=7.844360357298835e-14 pbc="T T T"
103
- Al 6.14278846 6.97500000 6.97500000 1.00000000 -0.00000002
104
- Al 7.80721154 6.97500000 6.97500000 -1.00000000 0.00000002
105
- 2
106
- Lattice="13.950000000000001 0.0 0.0 0.0 13.951 0.0 0.0 0.0 13.952000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=10.319383558607973 free_energy=10.319383558607973 dipole="6.3683016593064014e-12 -4.6173043228936445e-08 -7.584860963825e-08" magmom=1.3838735822921952e-13 pbc="T T T"
107
- Al 6.24900000 6.97500000 6.97500000 1.00000000 -0.00000000
108
- Al 7.70100000 6.97500000 6.97500000 -1.00000000 -0.00000000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/BB_AFM/traj.extxyz DELETED
@@ -1,100 +0,0 @@
1
- 2
2
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9215844152684998 free_energy=-0.9215844152684998 dipole="-2.617343361063797e-14 5.675260993640866e-09 -1.5521823779572376e-07" magmom=-4.256877333300544e-15 pbc="T T T"
3
- B 2.96050000 5.92100000 5.92100000 1.00000000 0.18611227
4
- B 8.88150000 5.92100000 5.92100000 -1.00000000 -0.18611227
5
- 2
6
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9219073781153212 free_energy=-0.9219073781153212 dipole="1.8944504479805428e-14 -9.259066115562577e-08 -1.8695189588761722e-07" magmom=1.2823197514325013e-14 pbc="T T T"
7
- B 3.06722917 5.92100000 5.92100000 1.00000000 0.18606526
8
- B 8.77477083 5.92100000 5.92100000 -1.00000000 -0.18606526
9
- 2
10
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.922972885740799 free_energy=-0.922972885740799 dipole="-1.7729770372487238e-16 -6.518372047423413e-08 -1.6754592276882123e-07" magmom=-9.237941190862134e-15 pbc="T T T"
11
- B 3.17395833 5.92100000 5.92100000 1.00000000 0.18590602
12
- B 8.66804167 5.92100000 5.92100000 -1.00000000 -0.18590602
13
- 2
14
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9249350080571797 free_energy=-0.9249350080571797 dipole="1.1417012893942337e-14 -4.2465322954690405e-08 -1.508375605540916e-07" magmom=-1.0126460273080194e-15 pbc="T T T"
15
- B 3.28068750 5.92100000 5.92100000 1.00000000 0.18560932
16
- B 8.56131250 5.92100000 5.92100000 -1.00000000 -0.18560932
17
- 2
18
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9281082725069247 free_energy=-0.9281082725069247 dipole="3.167010859559062e-14 -4.712582749627457e-08 -4.289802510894822e-08" magmom=-6.050174136967843e-16 pbc="T T T"
19
- B 3.38741667 5.92100000 5.92100000 1.00000000 0.18512074
20
- B 8.45458333 5.92100000 5.92100000 -1.00000000 -0.18512074
21
- 2
22
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9330559128849161 free_energy=-0.9330559128849161 dipole="1.346064810803008e-15 -7.870541750556359e-08 -2.5457536458516965e-07" magmom=-2.1463738676790863e-15 pbc="T T T"
23
- B 3.49414583 5.92100000 5.92100000 1.00000000 0.18434533
24
- B 8.34785417 5.92100000 5.92100000 -1.00000000 -0.18434533
25
- 2
26
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9406195075885605 free_energy=-0.9406195075885605 dipole="1.995648943872188e-14 -7.67828747900017e-08 -1.1952928210160324e-07" magmom=-2.671540523933774e-15 pbc="T T T"
27
- B 3.60087500 5.92100000 5.92100000 1.00000000 0.18313007
28
- B 8.24112500 5.92100000 5.92100000 -1.00000000 -0.18313007
29
- 2
30
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9521186933648228 free_energy=-0.9521186933648228 dipole="7.125859528066735e-15 -8.503630403460872e-08 -1.4670249052997008e-07" magmom=6.070177950131331e-15 pbc="T T T"
31
- B 3.70760417 5.92100000 5.92100000 1.00000000 0.18123206
32
- B 8.13439583 5.92100000 5.92100000 -1.00000000 -0.18123206
33
- 2
34
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9696425218259862 free_energy=-0.9696425218259862 dipole="-2.073858203882319e-14 1.956793467375013e-08 -2.3919116764178205e-07" magmom=-5.4317652277578455e-15 pbc="T T T"
35
- B 3.81433333 5.92100000 5.92100000 1.00000000 0.17824367
36
- B 8.02766667 5.92100000 5.92100000 -1.00000000 -0.17824367
37
- 2
38
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9964630509771755 free_energy=-0.9964630509771755 dipole="-1.1621983129909028e-14 -2.6789648312664988e-08 -6.799517110152872e-08" magmom=1.4738938856499102e-14 pbc="T T T"
39
- B 3.92106250 5.92100000 5.92100000 1.00000000 0.17347399
40
- B 7.92093750 5.92100000 5.92100000 -1.00000000 -0.17347399
41
- 2
42
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.037807182380217 free_energy=-1.037807182380217 dipole="-2.862614310719063e-14 -8.916138562871995e-08 -5.234995074979176e-08" magmom=2.2960167125505597e-15 pbc="T T T"
43
- B 4.02779167 5.92100000 5.92100000 1.00000000 0.16567873
44
- B 7.81420833 5.92100000 5.92100000 -1.00000000 -0.16567873
45
- 2
46
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1022309750949495 free_energy=-1.1022309750949495 dipole="1.9723642936785392e-13 -1.0033471024128738e-07 -2.2352491909056252e-07" magmom=9.864935425153546e-15 pbc="T T T"
47
- B 4.13452083 5.92100000 5.92100000 1.00000000 0.15214823
48
- B 7.70747917 5.92100000 5.92100000 -1.00000000 -0.15214823
49
- 2
50
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2041045849208465 free_energy=-1.2041045849208465 dipole="-6.1229157070519e-10 -3.069756377676726e-07 -3.0443767263489965e-07" magmom=-6.2031766966297596e-15 pbc="T T T"
51
- B 4.24125000 5.92100000 5.92100000 1.00000000 0.12492189
52
- B 7.60075000 5.92100000 5.92100000 -1.00000000 -0.12492189
53
- 2
54
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.369031115277347 free_energy=-1.369031115277347 dipole="-8.438413032489386e-05 -9.750046894136418e-06 -5.988008875331469e-06" magmom=-7.724566826256406e-14 pbc="T T T"
55
- B 4.34797917 5.92100000 5.92100000 1.00000000 0.06358426
56
- B 7.49402083 5.92100000 5.92100000 -1.00000000 -0.06358480
57
- 2
58
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.6092772045637482 free_energy=-1.6092772045637482 dipole="0.0008997098194906575 -7.953357416471472e-06 -5.314203396821852e-06" magmom=3.3069686773886666e-11 pbc="T T T"
59
- B 4.45470833 5.92100000 5.92100000 1.00000000 0.02265797
60
- B 7.38729167 5.92100000 5.92100000 -1.00000000 -0.02259119
61
- 2
62
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.230106529787925 free_energy=-2.230106529787925 dipole="0.0011779936165234495 -2.7219787440012885e-05 4.725981937231195e-05" magmom=1.6516613075866823e-15 pbc="T T T"
63
- B 4.56143750 5.92100000 5.92100000 1.00000000 0.00004972
64
- B 7.28056250 5.92100000 5.92100000 -1.00000000 -0.00003095
65
- 2
66
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.5646869812752464 free_energy=-2.5646869812752464 dipole="3.15365537590797e-05 -2.6619575127579584e-05 3.477818162936424e-05" magmom=4.765924377229992e-08 pbc="T T T"
67
- B 4.66816667 5.92100000 5.92100000 1.00000000 0.00000772
68
- B 7.17383333 5.92100000 5.92100000 -1.00000000 0.00000793
69
- 2
70
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.936680277953106 free_energy=-2.936680277953106 dipole="0.00014721396998316526 -1.5151959969413204e-05 2.04867116870141e-05" magmom=-5.400497087114147e-09 pbc="T T T"
71
- B 4.77489583 5.92100000 5.92100000 1.00000000 0.00000688
72
- B 7.06710417 5.92100000 5.92100000 -1.00000000 0.00000690
73
- 2
74
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.3260331868907866 free_energy=-3.3260331868907866 dipole="0.0004354190068709325 -8.4005076218585e-06 1.093971302014107e-05" magmom=2.2804204124053927e-08 pbc="T T T"
75
- B 4.88162500 5.92100000 5.92100000 1.00000000 0.00000758
76
- B 6.96037500 5.92100000 5.92100000 -1.00000000 0.00000731
77
- 2
78
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.6566348330155733 free_energy=-3.6566348330155733 dipole="0.0005321488054168271 2.3220738013525308e-06 -5.136825769272435e-06" magmom=-5.906763708139755e-09 pbc="T T T"
79
- B 4.98835417 5.92100000 5.92100000 1.00000000 0.00000883
80
- B 6.85364583 5.92100000 5.92100000 -1.00000000 0.00000858
81
- 2
82
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.6992761376958145 free_energy=-3.6992761376958145 dipole="-0.0001686636974461424 -8.992662673754072e-05 -9.604225457360593e-05" magmom=7.13459266255961e-08 pbc="T T T"
83
- B 5.09508333 5.92100000 5.92100000 1.00000000 0.00000648
84
- B 6.74691667 5.92100000 5.92100000 -1.00000000 0.00000648
85
- 2
86
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.583041052056188 free_energy=-3.583041052056188 dipole="0.0004312394435484311 0.0011323982986210963 0.0008415491291201523" magmom=2.974023858397285e-11 pbc="T T T"
87
- B 5.20181250 5.92100000 5.92100000 1.00000000 0.00050829
88
- B 6.64018750 5.92100000 5.92100000 -1.00000000 -0.00050764
89
- 2
90
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7921601705883154 free_energy=-0.7921601705883154 dipole="9.044796115793382e-05 -3.814278649062206e-05 -3.2906050012841524e-05" magmom=1.7246673745870665e-10 pbc="T T T"
91
- B 5.30854167 5.92100000 5.92100000 1.00000000 -0.00009866
92
- B 6.53345833 5.92100000 5.92100000 -1.00000000 0.00009771
93
- 2
94
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=6.221055543758136 free_energy=6.221055543758136 dipole="-0.00011393642620825021 -5.275368461011751e-06 -1.4356071926194751e-06" magmom=6.858297612306922e-11 pbc="T T T"
95
- B 5.41527083 5.92100000 5.92100000 1.00000000 -0.00001324
96
- B 6.42672917 5.92100000 5.92100000 -1.00000000 0.00001258
97
- 2
98
- Lattice="11.842 0.0 0.0 0.0 11.843 0.0 0.0 0.0 11.844000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=21.466636462265967 free_energy=21.466636462265967 dipole="0.0004634819449424224 -8.5839573590595e-08 -5.456465594060162e-06" magmom=2.0313302581113533e-09 pbc="T T T"
99
- B 5.52200000 5.92100000 5.92100000 1.00000000 0.00006528
100
- B 6.32000000 5.92100000 5.92100000 -1.00000000 -0.00001641
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/CC_AFM/traj.extxyz DELETED
@@ -1,92 +0,0 @@
1
- 2
2
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7634799478553354 free_energy=-2.7634799478553354 dipole="1.9476357631997608e-14 3.43826159184125e-08 4.8961933366802635e-08" magmom=-6.1668105611751e-16 pbc="T T T"
3
- C 2.74350000 5.48700000 5.48700000 2.00000000 0.65548091
4
- C 8.23050000 5.48700000 5.48700000 -2.00000000 -0.65548091
5
- 2
6
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7636730306152004 free_energy=-2.7636730306152004 dipole="-5.217257807019346e-15 2.2113376178596627e-08 3.0970431101406217e-07" magmom=-2.8073331402193886e-15 pbc="T T T"
7
- C 2.85179545 5.48700000 5.48700000 2.00000000 0.65518156
8
- C 8.12220455 5.48700000 5.48700000 -2.00000000 -0.65518156
9
- 2
10
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.764322718520257 free_energy=-2.764322718520257 dipole="-1.187832940572629e-14 3.469301247983708e-08 6.343483040759386e-07" magmom=4.1478875300005253e-16 pbc="T T T"
11
- C 2.96009091 5.48700000 5.48700000 2.00000000 0.65510592
12
- C 8.01390909 5.48700000 5.48700000 -2.00000000 -0.65510592
13
- 2
14
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7655503846308838 free_energy=-2.7655503846308838 dipole="1.3694539143113647e-15 -7.1677906254642095e-09 9.920413999593477e-07" magmom=6.918103917843683e-16 pbc="T T T"
15
- C 3.06838636 5.48700000 5.48700000 2.00000000 0.65496662
16
- C 7.90561364 5.48700000 5.48700000 -2.00000000 -0.65496662
17
- 2
18
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7676090915646374 free_energy=-2.7676090915646374 dipole="-1.1621116011179927e-14 -1.2848677209952701e-08 1.391317760314319e-06" magmom=-8.309162539122442e-16 pbc="T T T"
19
- C 3.17668182 5.48700000 5.48700000 2.00000000 0.65470569
20
- C 7.79731818 5.48700000 5.48700000 -2.00000000 -0.65470569
21
- 2
22
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7709227317736786 free_energy=-2.7709227317736786 dipole="-2.5692946056087072e-14 2.1323450798192402e-08 1.8004556816913458e-06" magmom=-4.652384664062873e-16 pbc="T T T"
23
- C 3.28497727 5.48700000 5.48700000 2.00000000 0.65424736
24
- C 7.68902273 5.48700000 5.48700000 -2.00000000 -0.65424736
25
- 2
26
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.7762520505976527 free_energy=-2.7762520505976527 dipole="4.446391485778691e-15 2.6149948193437346e-09 2.3073639341225343e-06" magmom=1.2922442573241364e-15 pbc="T T T"
27
- C 3.39327273 5.48700000 5.48700000 2.00000000 0.65345015
28
- C 7.58072727 5.48700000 5.48700000 -2.00000000 -0.65345015
29
- 2
30
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.784825138860354 free_energy=-2.784825138860354 dipole="2.5096888797688492e-14 1.1662528953765556e-08 2.858276224571381e-06" magmom=2.752066447005368e-16 pbc="T T T"
31
- C 3.50156818 5.48700000 5.48700000 2.00000000 0.65206222
32
- C 7.47243182 5.48700000 5.48700000 -2.00000000 -0.65206222
33
- 2
34
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.798696250211776 free_energy=-2.798696250211776 dipole="3.420852543192878e-14 8.717807620036191e-09 3.466597442784369e-06" magmom=-2.5708927647438545e-16 pbc="T T T"
35
- C 3.60986364 5.48700000 5.48700000 2.00000000 0.64962461
36
- C 7.36413636 5.48700000 5.48700000 -2.00000000 -0.64962461
37
- 2
38
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.8216079788433466 free_energy=-2.8216079788433466 dipole="3.573010300080699e-14 2.217726811066913e-08 3.974785553245727e-06" magmom=3.2194746973816687e-15 pbc="T T T"
39
- C 3.71815909 5.48700000 5.48700000 2.00000000 0.64533920
40
- C 7.25584091 5.48700000 5.48700000 -2.00000000 -0.64533920
41
- 2
42
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.860075396086992 free_energy=-2.860075396086992 dipole="2.7485136662944802e-14 -1.8679008108007395e-08 5.134245374953476e-06" magmom=9.412741632480127e-16 pbc="T T T"
43
- C 3.82645455 5.48700000 5.48700000 2.00000000 0.63773437
44
- C 7.14754545 5.48700000 5.48700000 -2.00000000 -0.63773437
45
- 2
46
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.9257835737097597 free_energy=-2.9257835737097597 dipole="8.10161562017415e-14 7.371255723926629e-09 6.0547550459196486e-06" magmom=3.6418862618800484e-15 pbc="T T T"
47
- C 3.93475000 5.48700000 5.48700000 2.00000000 0.62379785
48
- C 7.03925000 5.48700000 5.48700000 -2.00000000 -0.62379785
49
- 2
50
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.0403767462311064 free_energy=-3.0403767462311064 dipole="1.676652683831815e-12 -3.855026076916357e-09 6.80740165746692e-06" magmom=-2.825219982394012e-15 pbc="T T T"
51
- C 4.04304545 5.48700000 5.48700000 2.00000000 0.59753705
52
- C 6.93095455 5.48700000 5.48700000 -2.00000000 -0.59753705
53
- 2
54
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.244214373496661 free_energy=-3.244214373496661 dipole="1.5432858313415962e-08 1.0845919764878903e-08 6.655604331164829e-06" magmom=-9.828436309713025e-16 pbc="T T T"
55
- C 4.15134091 5.48700000 5.48700000 2.00000000 0.54625279
56
- C 6.82265909 5.48700000 5.48700000 -2.00000000 -0.54625278
57
- 2
58
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.6036220871688323 free_energy=-3.6036220871688323 dipole="7.380298170972485e-05 7.824537683222508e-08 -3.49825216351001e-05" magmom=-4.0514995329997416e-14 pbc="T T T"
59
- C 4.25963636 5.48700000 5.48700000 2.00000000 0.45112405
60
- C 6.71436364 5.48700000 5.48700000 -2.00000000 -0.45071936
61
- 2
62
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.1689747758356415 free_energy=-4.1689747758356415 dipole="1.325521596986613e-06 -4.521720197225431e-08 3.375469807186556e-08" magmom=4.251168153260451e-15 pbc="T T T"
63
- C 4.36793182 5.48700000 5.48700000 2.00000000 0.34570521
64
- C 6.60606818 5.48700000 5.48700000 -2.00000000 -0.34570472
65
- 2
66
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.690276122017274 free_energy=-5.690276122017274 dipole="-0.0002160899003488755 -3.617935534093717e-08 5.408244963772115e-09" magmom=-9.90668643988243e-15 pbc="T T T"
67
- C 4.47622727 5.48700000 5.48700000 2.00000000 -0.00524129
68
- C 6.49777273 5.48700000 5.48700000 -2.00000000 0.00522093
69
- 2
70
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.8768177619563 free_energy=-6.8768177619563 dipole="-0.00017733706807175235 -1.180296926497403e-10 2.4142922046818775e-08" magmom=-1.3744198832924764e-12 pbc="T T T"
71
- C 4.58452273 5.48700000 5.48700000 2.00000000 0.00010095
72
- C 6.38947727 5.48700000 5.48700000 -2.00000000 -0.00009315
73
- 2
74
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.050243176813332 free_energy=-8.050243176813332 dipole="-9.029688351913088e-05 -1.8445956260112568e-07 -2.7094021780642974e-07" magmom=-1.117344359426814e-09 pbc="T T T"
75
- C 4.69281818 5.48700000 5.48700000 2.00000000 0.00000255
76
- C 6.28118182 5.48700000 5.48700000 -2.00000000 -0.00000213
77
- 2
78
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-9.401524142638912 free_energy=-9.401524142638912 dipole="-4.5324095730448635e-07 7.794509737658942e-05 -0.001100299468756467" magmom=-6.352069478049449e-14 pbc="T T T"
79
- C 4.80111364 5.48700000 5.48700000 2.00000000 -0.00016351
80
- C 6.17288636 5.48700000 5.48700000 -2.00000000 -0.00016353
81
- 2
82
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.804860734554325 free_energy=-8.804860734554325 dipole="2.925284405666808e-10 -1.0608773047719583e-05 -1.2819746503013897e-05" magmom=-6.91326705351527e-09 pbc="T T T"
83
- C 4.90940909 5.48700000 5.48700000 2.00000000 -0.00000135
84
- C 6.06459091 5.48700000 5.48700000 -2.00000000 -0.00000133
85
- 2
86
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4322960447935487 free_energy=-1.4322960447935487 dipole="3.935902993991415e-05 2.393099690930162e-08 -7.695749169599138e-08" magmom=2.6935298607006407e-12 pbc="T T T"
87
- C 5.01770455 5.48700000 5.48700000 2.00000000 -0.00019389
88
- C 5.95629545 5.48700000 5.48700000 -2.00000000 0.00019383
89
- 2
90
- Lattice="10.974 0.0 0.0 0.0 10.975 0.0 0.0 0.0 10.976" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=27.001686974759714 free_energy=27.001686974759714 dipole="2.5428519383427252e-05 -4.58389429159665e-06 -3.633769859261708e-07" magmom=-3.1392277290794954e-11 pbc="T T T"
91
- C 5.12600000 5.48700000 5.48700000 2.00000000 -0.00000085
92
- C 5.84800000 5.48700000 5.48700000 -2.00000000 0.00000564
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/ClCl_AFM/traj.extxyz DELETED
@@ -1,88 +0,0 @@
1
- 2
2
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6691419820972235 free_energy=-0.6691419820972235 dipole="1.1116814764873638e-14 1.0884855876037466e-08 2.892001327714788e-08" magmom=1.3085567516478967e-14 pbc="T T T"
3
- Cl 2.82100000 5.64200000 5.64200000 5.00000000 0.41312521
4
- Cl 8.46300000 5.64200000 5.64200000 -5.00000000 -0.41312521
5
- 2
6
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.669248092812297 free_energy=-0.669248092812297 dipole="-5.065191374656077e-15 3.5357172238361866e-10 4.5644989883679956e-08" magmom=1.785286845762737e-15 pbc="T T T"
7
- Cl 2.92619048 5.64200000 5.64200000 5.00000000 0.41320521
8
- Cl 8.35780952 5.64200000 5.64200000 -5.00000000 -0.41320521
9
- 2
10
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6695603478681187 free_energy=-0.6695603478681187 dipole="-1.3401513680029774e-14 4.1446609485144544e-08 7.923191209649764e-08" magmom=-4.582383432708e-16 pbc="T T T"
11
- Cl 3.03138095 5.64200000 5.64200000 5.00000000 0.41320431
12
- Cl 8.25261905 5.64200000 5.64200000 -5.00000000 -0.41320431
13
- 2
14
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6700477100633996 free_energy=-0.6700477100633996 dipole="-2.0211351654238062e-14 2.492525214972809e-08 5.6071505498854984e-08" magmom=-2.5367858312595434e-15 pbc="T T T"
15
- Cl 3.13657143 5.64200000 5.64200000 5.00000000 0.41319893
16
- Cl 8.14742857 5.64200000 5.64200000 -5.00000000 -0.41319893
17
- 2
18
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6706382596056603 free_energy=-0.6706382596056603 dipole="-9.913922247462182e-16 1.9541586247480363e-08 5.7577409379245094e-08" magmom=-8.368321746354002e-15 pbc="T T T"
19
- Cl 3.24176190 5.64200000 5.64200000 5.00000000 0.41318601
20
- Cl 8.04223810 5.64200000 5.64200000 -5.00000000 -0.41318601
21
- 2
22
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6711558026311287 free_energy=-0.6711558026311287 dipole="1.3237891706098684e-14 2.5020112844144682e-08 2.8448263284693913e-08" magmom=-3.330463801054846e-15 pbc="T T T"
23
- Cl 3.34695238 5.64200000 5.64200000 5.00000000 0.41316544
24
- Cl 7.93704762 5.64200000 5.64200000 -5.00000000 -0.41316544
25
- 2
26
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.671230544713201 free_energy=-0.671230544713201 dipole="-4.580446660901029e-16 -6.0533841897910044e-09 2.5302429055612886e-08" magmom=1.5018553247106044e-15 pbc="T T T"
27
- Cl 3.45214286 5.64200000 5.64200000 5.00000000 0.41312510
28
- Cl 7.83185714 5.64200000 5.64200000 -5.00000000 -0.41312510
29
- 2
30
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6701132644317197 free_energy=-0.6701132644317197 dipole="2.461270667354839e-15 -1.2942799598166734e-08 2.5366403493109488e-09" magmom=-3.1850976731988263e-15 pbc="T T T"
31
- Cl 3.55733333 5.64200000 5.64200000 5.00000000 0.41305093
32
- Cl 7.72666667 5.64200000 5.64200000 -5.00000000 -0.41305093
33
- 2
34
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6663076419461832 free_energy=-0.6663076419461832 dipole="4.953330224706433e-15 2.4647054844212883e-08 3.0861594294492734e-08" magmom=3.216082766708479e-15 pbc="T T T"
35
- Cl 3.66252381 5.64200000 5.64200000 5.00000000 0.41291177
36
- Cl 7.62147619 5.64200000 5.64200000 -5.00000000 -0.41291177
37
- 2
38
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6568947846331168 free_energy=-0.6568947846331168 dipole="-1.3626896706613912e-14 5.6050165815104906e-08 8.765877111340773e-08" magmom=-4.2396721932748986e-15 pbc="T T T"
39
- Cl 3.76771429 5.64200000 5.64200000 5.00000000 0.41264785
40
- Cl 7.51628571 5.64200000 5.64200000 -5.00000000 -0.41264785
41
- 2
42
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6362307456758872 free_energy=-0.6362307456758872 dipole="-6.23444412816076e-13 4.224599845528633e-08 9.766026461949354e-08" magmom=-7.0067028017747165e-15 pbc="T T T"
43
- Cl 3.87290476 5.64200000 5.64200000 5.00000000 0.41212465
44
- Cl 7.41109524 5.64200000 5.64200000 -5.00000000 -0.41212465
45
- 2
46
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.8214194441479813 free_energy=-0.8214194441479813 dipole="3.031008398392218e-15 3.62639251524717e-08 4.853343314726535e-08" magmom=-9.59680372038913e-16 pbc="T T T"
47
- Cl 3.97809524 5.64200000 5.64200000 5.00000000 0.36824720 0.50594916 0.00000009 0.00000032
48
- Cl 7.30590476 5.64200000 5.64200000 -5.00000000 -0.36824720 -0.50594916 0.00000009 0.00000032
49
- 2
50
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.9744416063810685 free_energy=-0.9744416063810685 dipole="-1.0811936539188394e-15 4.02433059462361e-08 3.6996328393298045e-08" magmom=1.902850737514897e-15 pbc="T T T"
51
- Cl 4.08328571 5.64200000 5.64200000 5.00000000 0.32032644 0.98640219 0.00000000 0.00000117
52
- Cl 7.20071429 5.64200000 5.64200000 -5.00000000 -0.32032644 -0.98640219 0.00000000 0.00000117
53
- 2
54
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.2775831370374562 free_energy=-1.2775831370374562 dipole="1.0675304429229721e-12 2.893539756435728e-08 6.278255714709154e-09" magmom=-4.415183980536728e-15 pbc="T T T"
55
- Cl 4.18847619 5.64200000 5.64200000 5.00000000 0.18936843 2.02970072 0.00000061 0.00000048
56
- Cl 7.09552381 5.64200000 5.64200000 -5.00000000 -0.18936843 -2.02970072 0.00000057 -0.00000119
57
- 2
58
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.8057105218266352 free_energy=-1.8057105218266352 dipole="-3.4608418034857716e-11 1.152462814085366e-08 2.0075345434954526e-08" magmom=-5.3189152213278416e-15 pbc="T T T"
59
- Cl 4.29366667 5.64200000 5.64200000 5.00000000 -0.00050656 2.81726869 -0.00000016 0.00000008
60
- Cl 6.99033333 5.64200000 5.64200000 -5.00000000 0.00050656 -2.81726869 -0.00000017 -0.00000051
61
- 2
62
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.427495082323482 free_energy=-2.427495082323482 dipole="-1.0495821921180604e-11 2.578891299581512e-08 4.920262866209571e-08" magmom=6.148806719500548e-16 pbc="T T T"
63
- Cl 4.39885714 5.64200000 5.64200000 5.00000000 -0.00000078 3.08800480 0.00000020 0.00000033
64
- Cl 6.88514286 5.64200000 5.64200000 -5.00000000 0.00000078 -3.08800480 0.00000020 0.00000040
65
- 2
66
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.052013389867105 free_energy=-3.052013389867105 dipole="-3.428500183860969e-14 2.0336666886586886e-08 4.418968059606245e-08" magmom=1.0258199308851289e-14 pbc="T T T"
67
- Cl 4.50404762 5.64200000 5.64200000 5.00000000 0.00000003 2.73735610 -0.00000002 -0.00000016
68
- Cl 6.77995238 5.64200000 5.64200000 -5.00000000 -0.00000003 -2.73735610 -0.00000002 -0.00000016
69
- 2
70
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.4764220153807246 free_energy=-3.4764220153807246 dipole="1.508837559325854e-15 1.3225649213312095e-08 2.885772677479711e-08" magmom=7.844884745995615e-15 pbc="T T T"
71
- Cl 4.60923810 5.64200000 5.64200000 5.00000000 0.00000000 0.95062936 0.00000003 0.00000012
72
- Cl 6.67476190 5.64200000 5.64200000 -5.00000000 -0.00000000 -0.95062936 0.00000003 0.00000012
73
- 2
74
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.223949531641405 free_energy=-3.223949531641405 dipole="-3.217189467511924e-15 1.7808263039149192e-08 3.43383904853661e-08" magmom=5.365221205814371e-16 pbc="T T T"
75
- Cl 4.71442857 5.64200000 5.64200000 5.00000000 0.00000000 -4.16695098 0.00000021 0.00000044
76
- Cl 6.56957143 5.64200000 5.64200000 -5.00000000 -0.00000000 4.16695098 0.00000021 0.00000044
77
- 2
78
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.1700250836228716 free_energy=-1.1700250836228716 dipole="3.449011404357495e-15 2.0746956339343378e-08 4.084945998710388e-08" magmom=-5.1685190641446925e-15 pbc="T T T"
79
- Cl 4.81961905 5.64200000 5.64200000 5.00000000 -0.00000000 -17.37941950 -0.00000003 -0.00000007
80
- Cl 6.46438095 5.64200000 5.64200000 -5.00000000 0.00000000 17.37941950 -0.00000003 -0.00000007
81
- 2
82
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=5.45971214912991 free_energy=5.45971214912991 dipole="1.3722143897742859e-15 1.823162783844328e-08 3.776677923261878e-08" magmom=-3.1652456091193807e-15 pbc="T T T"
83
- Cl 4.92480952 5.64200000 5.64200000 5.00000000 0.00000000 -50.81606443 -0.00000039 -0.00000065
84
- Cl 6.35919048 5.64200000 5.64200000 -5.00000000 -0.00000000 50.81606443 -0.00000039 -0.00000065
85
- 2
86
- Lattice="11.284 0.0 0.0 0.0 11.285 0.0 0.0 0.0 11.286000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=23.83541143475322 free_energy=23.83541143475322 dipole="-1.6827525271393086e-14 2.511662752649596e-09 5.042134828448459e-09" magmom=6.230988124242401e-15 pbc="T T T"
87
- Cl 5.03000000 5.64200000 5.64200000 5.00000000 -0.00000000 -137.43831052 -0.00000001 0.00000018
88
- Cl 6.25400000 5.64200000 5.64200000 -5.00000000 0.00000000 137.43831052 -0.00000001 0.00000018
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/HH_AFM/traj.extxyz DELETED
@@ -1,68 +0,0 @@
1
- 2
2
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.244150888362098 free_energy=-2.244150888362098 dipole="-3.276747854705794e-08 6.255052575983907e-05 0.0002817646233897952" magmom=-3.2088608656208545e-15 pbc="T T T"
3
- H 1.86000000 3.72000000 3.72000000 1.00000000 0.26107362
4
- H 5.58000000 3.72000000 3.72000000 -1.00000000 -0.26108224
5
- 2
6
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2442121944128988 free_energy=-2.2442121944128988 dipole="-0.00045133074720477484 -5.1421943694589105e-06 -7.29936824305506e-06" magmom=3.4693707189883613e-16 pbc="T T T"
7
- H 1.96704687 3.72000000 3.72000000 1.00000000 0.26089610
8
- H 5.47295313 3.72000000 3.72000000 -1.00000000 -0.26096355
9
- 2
10
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2468182679938447 free_energy=-2.2468182679938447 dipole="3.3158606116598122e-06 -1.0416047769817022e-06 -2.570910819173947e-06" magmom=6.218962316146583e-14 pbc="T T T"
11
- H 2.07409375 3.72000000 3.72000000 1.00000000 0.26045172
12
- H 5.36590625 3.72000000 3.72000000 -1.00000000 -0.26044004
13
- 2
14
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2517320960005676 free_energy=-2.2517320960005676 dipole="7.132719028220143e-05 -1.9297264612739373e-06 -4.628072633261108e-06" magmom=-2.906844280255519e-15 pbc="T T T"
15
- H 2.18114062 3.72000000 3.72000000 1.00000000 0.26013764
16
- H 5.25885938 3.72000000 3.72000000 -1.00000000 -0.26006253
17
- 2
18
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2610420287732924 free_energy=-2.2610420287732924 dipole="0.00029053563666901555 4.059882429346668e-06 4.018459599340538e-06" magmom=5.924747285390285e-15 pbc="T T T"
19
- H 2.28818750 3.72000000 3.72000000 1.00000000 0.25863358
20
- H 5.15181250 3.72000000 3.72000000 -1.00000000 -0.25871908
21
- 2
22
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2847611869677413 free_energy=-2.2847611869677413 dipole="-0.0057630978708140025 -2.284036991051847e-06 -6.307681930091821e-07" magmom=3.2311189856505662e-15 pbc="T T T"
23
- H 2.39523437 3.72000000 3.72000000 1.00000000 0.25708417
24
- H 5.04476563 3.72000000 3.72000000 -1.00000000 -0.25683278
25
- 2
26
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.3280964223384486 free_energy=-2.3280964223384486 dipole="-7.207881375168009e-05 -1.2319925175284752e-06 -2.45642767923696e-06" magmom=-2.861715398523315e-07 pbc="T T T"
27
- H 2.50228125 3.72000000 3.72000000 1.00000000 0.25390968
28
- H 4.93771875 3.72000000 3.72000000 -1.00000000 -0.25390736
29
- 2
30
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.4113006940346886 free_energy=-2.4113006940346886 dipole="2.2313540463053536e-06 -1.1374475796010074e-06 -2.2722342055777357e-06" magmom=3.1281609950131924e-08 pbc="T T T"
31
- H 2.60932812 3.72000000 3.72000000 1.00000000 0.24397644
32
- H 4.83067188 3.72000000 3.72000000 -1.00000000 -0.24397686
33
- 2
34
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.5792300298326314 free_energy=-2.5792300298326314 dipole="-1.9890758756168207e-08 -1.1254571787878467e-06 -2.247969560748751e-06" magmom=-2.058322486235729e-10 pbc="T T T"
35
- H 2.71637500 3.72000000 3.72000000 1.00000000 0.22373201
36
- H 4.72362500 3.72000000 3.72000000 -1.00000000 -0.22373201
37
- 2
38
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.9127906441735 free_energy=-2.9127906441735 dipole="-8.237675735413675e-09 -1.0931526742869674e-06 -2.18344926738318e-06" magmom=1.468522623248686e-12 pbc="T T T"
39
- H 2.82342187 3.72000000 3.72000000 1.00000000 0.17325181
40
- H 4.61657812 3.72000000 3.72000000 -1.00000000 -0.17325181
41
- 2
42
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.558251223978079 free_energy=-3.558251223978079 dipole="-4.6999457418411263e-07 -1.1106953440245716e-06 -2.2182589965473395e-06" magmom=4.976160173394374e-12 pbc="T T T"
43
- H 2.93046875 3.72000000 3.72000000 1.00000000 -0.00287699
44
- H 4.50953125 3.72000000 3.72000000 -1.00000000 0.00287699
45
- 2
46
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.443409168345442 free_energy=-4.443409168345442 dipole="1.7440714015054166e-06 -7.911558056212886e-07 -1.5800995344491097e-06" magmom=2.2367971390982123e-11 pbc="T T T"
47
- H 3.03751562 3.72000000 3.72000000 1.00000000 0.00000287
48
- H 4.40248437 3.72000000 3.72000000 -1.00000000 -0.00000287
49
- 2
50
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.425886445707121 free_energy=-5.425886445707121 dipole="-1.8422761760795028e-06 -5.495008429808318e-07 -1.0973975471827621e-06" magmom=-2.2159265394909427e-14 pbc="T T T"
51
- H 3.14456250 3.72000000 3.72000000 1.00000000 -0.00000003
52
- H 4.29543750 3.72000000 3.72000000 -1.00000000 0.00000003
53
- 2
54
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.356919418679756 free_energy=-6.356919418679756 dipole="4.805127129215649e-07 -3.281452353338924e-07 -6.552815365034815e-07" magmom=-1.3694792048739258e-13 pbc="T T T"
55
- H 3.25160937 3.72000000 3.72000000 1.00000000 -0.00000000
56
- H 4.18839062 3.72000000 3.72000000 -1.00000000 0.00000000
57
- 2
58
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.755528270879556 free_energy=-6.755528270879556 dipole="-2.0789141753934774e-10 -1.7826700935581524e-07 -3.5576890401850874e-07" magmom=-5.0417022058442345e-15 pbc="T T T"
59
- H 3.35865625 3.72000000 3.72000000 1.00000000 0.00000000
60
- H 4.08134375 3.72000000 3.72000000 -1.00000000 -0.00000000
61
- 2
62
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.926261561266717 free_energy=-4.926261561266717 dipole="2.5963249173946817e-07 -7.957253882804267e-08 -1.6568452372400634e-07" magmom=-2.278421653826566e-12 pbc="T T T"
63
- H 3.46570312 3.72000000 3.72000000 1.00000000 0.00002019
64
- H 3.97429687 3.72000000 3.72000000 -1.00000000 -0.00001874
65
- 2
66
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=4.829299046285176 free_energy=4.829299046285176 dipole="-3.5973986454153626e-09 -1.475978095381526e-08 1.351966824803197e-08" magmom=-2.9047521209242008e-11 pbc="T T T"
67
- H 3.57275000 3.72000000 3.72000000 1.00000000 0.00000002
68
- H 3.86725000 3.72000000 3.72000000 -1.00000000 -0.00000002
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/HH_FM/traj.extxyz DELETED
@@ -1,16 +0,0 @@
1
- 2
2
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.23154558246954 free_energy=-2.23154558246954 dipole="-1.3790593416084833e-15 -1.0481370569164758e-06 -2.0935269853040407e-06" magmom=1.9999999999999996 pbc="T T T"
3
- H 1.86000000 3.72000000 3.72000000 1.00000000 0.26260439
4
- H 5.58000000 3.72000000 3.72000000 1.00000000 0.26260439
5
- 2
6
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2305320497684686 free_energy=-2.2305320497684686 dipole="-1.8735454983868117e-15 -1.0432677197339197e-06 -2.083230259945511e-06" magmom=1.9999999999286182 pbc="T T T"
7
- H 1.97160000 3.72000000 3.72000000 0.26260439 0.26266254
8
- H 5.46840000 3.72000000 3.72000000 0.26260439 0.26266254
9
- 2
10
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2249189272648895 free_energy=-2.2249189272648895 dipole="-1.6250099401124963e-15 -1.0320792100787304e-06 -2.060341280861927e-06" magmom=1.9999996282284678 pbc="T T T"
11
- H 2.08320000 3.72000000 3.72000000 0.26266254 0.26282190
12
- H 5.35680000 3.72000000 3.72000000 0.26266254 0.26282190
13
- 2
14
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.2188945552385375 free_energy=-2.2188945552385375 dipole="-8.400309713110713e-17 -9.98088533163942e-07 -1.9919960235885153e-06" magmom=2.0000000006567875 pbc="T T T"
15
- H 2.19480000 3.72000000 3.72000000 0.26282190 0.26311946
16
- H 5.24520000 3.72000000 3.72000000 0.26282190 0.26311946
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/HH_NM/traj.extxyz DELETED
@@ -1,64 +0,0 @@
1
- 2
2
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.47938662544132027 free_energy=-0.47938662544132027 dipole="-1.1975317079794545e-15 -2.6819282739005668e-06 -5.361061406657045e-06" magmom=-1.4884985759603745e-16 pbc="T T T"
3
- H 1.86000000 3.72000000 3.72000000 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000002
4
- H 5.58000000 3.72000000 3.72000000 0.00000000 0.00000000 -0.00000000 -0.00000002 -0.00000002
5
- 2
6
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.50081637708061 free_energy=-0.50081637708061 dipole="-1.5690518392419317e-15 -2.6811953447730576e-06 -5.35602021428305e-06" magmom=-5.493645431197992e-16 pbc="T T T"
7
- H 1.97160000 3.72000000 3.72000000 0.00000000 -0.00000000 0.19307385 0.00000001 0.00000001
8
- H 5.46840000 3.72000000 3.72000000 0.00000000 -0.00000000 -0.19307385 0.00000001 0.00000001
9
- 2
10
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.5666843237290551 free_energy=-0.5666843237290551 dipole="-1.3404330341560733e-15 -2.6252133712940536e-06 -5.2441314998650836e-06" magmom=3.5463848488012216e-17 pbc="T T T"
11
- H 2.08320000 3.72000000 3.72000000 0.00000000 0.00000000 0.40046499 0.00000000 0.00000001
12
- H 5.35680000 3.72000000 3.72000000 0.00000000 0.00000000 -0.40046499 0.00000000 0.00000001
13
- 2
14
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.6817512417722509 free_energy=-0.6817512417722509 dipole="6.989958979620983e-17 -2.5354474118448324e-06 -5.06472677052634e-06" magmom=2.823486705407667e-18 pbc="T T T"
15
- H 2.19480000 3.72000000 3.72000000 0.00000000 0.00000000 0.63642065 0.00000000 0.00000000
16
- H 5.24520000 3.72000000 3.72000000 0.00000000 0.00000000 -0.63642065 0.00000000 0.00000000
17
- 2
18
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.8540589874719426 free_energy=-0.8540589874719426 dipole="5.384790773309018e-16 -2.4095259848290168e-06 -4.813139009062735e-06" magmom=1.2726028355375632e-16 pbc="T T T"
19
- H 2.30640000 3.72000000 3.72000000 0.00000000 0.00000000 0.91587249 0.00000000 0.00000000
20
- H 5.13360000 3.72000000 3.72000000 0.00000000 0.00000000 -0.91587249 0.00000000 0.00000000
21
- 2
22
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.0950274641399365 free_energy=-1.0950274641399365 dipole="2.0523504788685958e-15 -2.2457344787851304e-06 -4.485909778265674e-06" magmom=-8.995760857743576e-18 pbc="T T T"
23
- H 2.41800000 3.72000000 3.72000000 0.00000000 -0.00000000 1.25410852 -0.00000000 -0.00000000
24
- H 5.02200000 3.72000000 3.72000000 0.00000000 -0.00000000 -1.25410852 -0.00000000 -0.00000000
25
- 2
26
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4194664436409847 free_energy=-1.4194664436409847 dipole="2.968551408627801e-15 -2.044106374425001e-06 -4.083084841517675e-06" magmom=-3.840527939091152e-16 pbc="T T T"
27
- H 2.52960000 3.72000000 3.72000000 0.00000000 -0.00000000 1.66596824 -0.00000000 -0.00000000
28
- H 4.91040000 3.72000000 3.72000000 0.00000000 -0.00000000 -1.66596824 -0.00000000 -0.00000000
29
- 2
30
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.8452745367317656 free_energy=-1.8452745367317656 dipole="1.7941366357207134e-15 -1.8073765295138582e-06 -3.6101491305302283e-06" magmom=-6.476916264165753e-17 pbc="T T T"
31
- H 2.64120000 3.72000000 3.72000000 0.00000000 -0.00000000 2.16375909 -0.00000000 -0.00000000
32
- H 4.79880000 3.72000000 3.72000000 0.00000000 -0.00000000 -2.16375909 -0.00000000 -0.00000000
33
- 2
34
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.3923552500026615 free_energy=-2.3923552500026615 dipole="-2.487800464339498e-16 -1.5391470359311533e-06 -3.074307512122203e-06" magmom=-1.1754094051291456e-16 pbc="T T T"
35
- H 2.75280000 3.72000000 3.72000000 0.00000000 -0.00000000 2.75219915 0.00000000 0.00000000
36
- H 4.68720000 3.72000000 3.72000000 0.00000000 -0.00000000 -2.75219915 0.00000000 0.00000000
37
- 2
38
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.079803613707621 free_energy=-3.079803613707621 dipole="1.4886557120083188e-15 -1.2473466265588254e-06 -2.4913778245927435e-06" magmom=-6.968173282086225e-17 pbc="T T T"
39
- H 2.86440000 3.72000000 3.72000000 0.00000000 0.00000000 3.41647030 0.00000000 0.00000000
40
- H 4.57560000 3.72000000 3.72000000 0.00000000 0.00000000 -3.41647030 0.00000000 0.00000000
41
- 2
42
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.9189734115919737 free_energy=-3.9189734115919737 dipole="-8.145120040453046e-17 -9.482703820441344e-07 -1.8939346423023138e-06" magmom=1.9841911315479435e-16 pbc="T T T"
43
- H 2.97600000 3.72000000 3.72000000 0.00000000 0.00000000 4.09491969 0.00000000 0.00000000
44
- H 4.46400000 3.72000000 3.72000000 0.00000000 0.00000000 -4.09491969 0.00000000 0.00000000
45
- 2
46
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.896118831081245 free_energy=-4.896118831081245 dipole="-1.1715752570079832e-15 -6.656023938685148e-07 -1.3292982694394042e-06" magmom=-1.3974863248304137e-16 pbc="T T T"
47
- H 3.08760000 3.72000000 3.72000000 0.00000000 0.00000000 4.60454119 0.00000000 0.00000000
48
- H 4.35240000 3.72000000 3.72000000 0.00000000 0.00000000 -4.60454119 0.00000000 0.00000000
49
- 2
50
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-5.925228693153693 free_energy=-5.925228693153693 dipole="-4.881870978091061e-16 -4.200085111394241e-07 -8.387653773871106e-07" magmom=-1.4579302383973615e-16 pbc="T T T"
51
- H 3.19920000 3.72000000 3.72000000 0.00000000 0.00000000 4.41940214 -0.00000000 -0.00000000
52
- H 4.24080000 3.72000000 3.72000000 0.00000000 0.00000000 -4.41940214 -0.00000000 -0.00000000
53
- 2
54
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.70283619646184 free_energy=-6.70283619646184 dipole="1.5259054498180352e-15 -2.3462582070298137e-07 -4.684536821245743e-07" magmom=2.0154706281141234e-16 pbc="T T T"
55
- H 3.31080000 3.72000000 3.72000000 0.00000000 -0.00000000 1.88494115 0.00000000 0.00000001
56
- H 4.12920000 3.72000000 3.72000000 0.00000000 -0.00000000 -1.88494115 0.00000000 0.00000001
57
- 2
58
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.163772900004407 free_energy=-6.163772900004407 dipole="-1.6921525258931342e-15 -1.1003677671628066e-07 -2.177477957926865e-07" magmom=1.8882309996929474e-16 pbc="T T T"
59
- H 3.42240000 3.72000000 3.72000000 0.00000000 -0.00000000 -9.31114535 -0.00000003 -0.00000028
60
- H 4.01760000 3.72000000 3.72000000 0.00000000 -0.00000000 9.31114535 -0.00000003 -0.00000028
61
- 2
62
- Lattice="7.4399999999999995 0.0 0.0 0.0 7.441 0.0 0.0 0.0 7.441999999999999" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.185667281525062 free_energy=-0.185667281525062 dipole="-2.642295948755491e-15 -4.4802879437478805e-08 -9.325272693394548e-08" magmom=2.752859472808668e-16 pbc="T T T"
63
- H 3.53400000 3.72000000 3.72000000 0.00000000 0.00000000 -52.49864503 -0.00000019 -0.00000006
64
- H 3.90600000 3.72000000 3.72000000 0.00000000 0.00000000 52.49864503 -0.00000019 -0.00000006
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/HeHe_AFM/traj.extxyz DELETED
@@ -1,80 +0,0 @@
1
- 2
2
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.01274992257468974 free_energy=0.01274992257468974 dipole="5.240188768879367e-15 3.875996435527673e-09 7.997018196032299e-09" magmom=2.635469273009753e-17 pbc="T T T"
3
- He 2.21650000 4.43300000 4.43300000 0.00000000 -0.00000000
4
- He 6.64950000 4.43300000 4.43300000 0.00000000 -0.00000000
5
- 2
6
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.01271696189968129 free_energy=0.01271696189968129 dipole="-3.335631657248062e-15 1.920008316595865e-09 3.8693927165211916e-09" magmom=8.336332156193933e-16 pbc="T T T"
7
- He 2.32615789 4.43300000 4.43300000 0.00000000 0.00000000
8
- He 6.53984211 4.43300000 4.43300000 0.00000000 0.00000000
9
- 2
10
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.012606335564330896 free_energy=0.012606335564330896 dipole="-3.585805921747942e-15 1.9300853174768247e-09 3.862278666674642e-09" magmom=-1.5797102015640415e-15 pbc="T T T"
11
- He 2.43581579 4.43300000 4.43300000 0.00000000 -0.00000000
12
- He 6.43018421 4.43300000 4.43300000 0.00000000 -0.00000000
13
- 2
14
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.012390408651330365 free_energy=0.012390408651330365 dipole="-3.241682183062136e-15 1.935985209120225e-09 3.880411350028063e-09" magmom=9.528983553397173e-16 pbc="T T T"
15
- He 2.54547368 4.43300000 4.43300000 0.00000000 0.00000000
16
- He 6.32052632 4.43300000 4.43300000 0.00000000 0.00000000
17
- 2
18
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.01202740965507249 free_energy=0.01202740965507249 dipole="-1.962548914380344e-15 1.931035767130976e-09 3.8785677290048515e-09" magmom=4.743068999560072e-16 pbc="T T T"
19
- He 2.65513158 4.43300000 4.43300000 0.00000000 0.00000000
20
- He 6.21086842 4.43300000 4.43300000 0.00000000 0.00000000
21
- 2
22
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.011470180990515444 free_energy=0.011470180990515444 dipole="-4.3929438171537836e-15 1.9251011323440828e-09 3.861079722178401e-09" magmom=9.71743500364754e-16 pbc="T T T"
23
- He 2.76478947 4.43300000 4.43300000 0.00000000 0.00000000
24
- He 6.10121053 4.43300000 4.43300000 0.00000000 0.00000000
25
- 2
26
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.010714046810491448 free_energy=0.010714046810491448 dipole="-5.5936990647151766e-15 1.8993735509178397e-09 3.8259099335307646e-09" magmom=-2.180469718893218e-15 pbc="T T T"
27
- He 2.87444737 4.43300000 4.43300000 0.00000000 -0.00000000
28
- He 5.99155263 4.43300000 4.43300000 0.00000000 -0.00000000
29
- 2
30
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.009944554808515391 free_energy=0.009944554808515391 dipole="-9.112411999446707e-15 1.906476369373381e-09 3.850215472056956e-09" magmom=2.417441151996176e-15 pbc="T T T"
31
- He 2.98410526 4.43300000 4.43300000 0.00000000 0.00000000
32
- He 5.88189474 4.43300000 4.43300000 0.00000000 0.00000000
33
- 2
34
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.009859121085996871 free_energy=0.009859121085996871 dipole="-5.9774857093746865e-15 1.7798281062453483e-09 3.710390017976987e-09" magmom=1.7676440223713207e-15 pbc="T T T"
35
- He 3.09376316 4.43300000 4.43300000 0.00000000 0.00000000
36
- He 5.77223684 4.43300000 4.43300000 0.00000000 0.00000000
37
- 2
38
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.012412064561270713 free_energy=0.012412064561270713 dipole="-7.856632990885209e-16 1.9601351279751854e-09 3.9505536189476705e-09" magmom=-1.434845940194909e-16 pbc="T T T"
39
- He 3.20342105 4.43300000 4.43300000 0.00000000 -0.00000000
40
- He 5.66257895 4.43300000 4.43300000 0.00000000 -0.00000000
41
- 2
42
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.022976647932543507 free_energy=0.022976647932543507 dipole="-2.0535057830715235e-15 1.8968145702249643e-09 4.015624428796403e-09" magmom=2.2911067219759034e-15 pbc="T T T"
43
- He 3.31307895 4.43300000 4.43300000 0.00000000 0.00000000
44
- He 5.55292105 4.43300000 4.43300000 0.00000000 0.00000000
45
- 2
46
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.05476897442780054 free_energy=0.05476897442780054 dipole="2.8972902044130474e-15 2.054319101904409e-09 4.1072677376361075e-09" magmom=2.4175871935216072e-15 pbc="T T T"
47
- He 3.42273684 4.43300000 4.43300000 0.00000000 0.00000000
48
- He 5.44326316 4.43300000 4.43300000 0.00000000 0.00000000
49
- 2
50
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.14077124758620257 free_energy=0.14077124758620257 dipole="3.7276078461895725e-15 2.1330420793407868e-09 4.212318729075064e-09" magmom=-2.2137086299873609e-16 pbc="T T T"
51
- He 3.53239474 4.43300000 4.43300000 0.00000000 -0.00000000
52
- He 5.33360526 4.43300000 4.43300000 0.00000000 -0.00000000
53
- 2
54
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.3613815086549065 free_energy=0.3613815086549065 dipole="8.828837171624155e-16 2.198889552314467e-09 4.443900278631663e-09" magmom=-1.7001738159329543e-15 pbc="T T T"
55
- He 3.64205263 4.43300000 4.43300000 0.00000000 -0.00000000
56
- He 5.22394737 4.43300000 4.43300000 0.00000000 -0.00000000
57
- 2
58
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.9096801076266958 free_energy=0.9096801076266958 dipole="-1.113557072949882e-15 2.337390417247317e-09 4.6907042070901865e-09" magmom=-1.9916554373575595e-15 pbc="T T T"
59
- He 3.75171053 4.43300000 4.43300000 0.00000000 -0.00000000
60
- He 5.11428947 4.43300000 4.43300000 0.00000000 -0.00000000
61
- 2
62
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=2.2452135132932445 free_energy=2.2452135132932445 dipole="-6.92279754011671e-17 2.0764198790960943e-09 4.13554822439579e-09" magmom=-1.6959022010651872e-15 pbc="T T T"
63
- He 3.86136842 4.43300000 4.43300000 0.00000000 -0.00000000
64
- He 5.00463158 4.43300000 4.43300000 0.00000000 -0.00000000
65
- 2
66
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=5.41482698850248 free_energy=5.41482698850248 dipole="1.3559535180612963e-15 2.3122314687079924e-10 4.754150824459583e-10" magmom=-1.7966373869978929e-16 pbc="T T T"
67
- He 3.97102632 4.43300000 4.43300000 0.00000000 0.00000000
68
- He 4.89497368 4.43300000 4.43300000 0.00000000 0.00000000
69
- 2
70
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=12.760067261899298 free_energy=12.760067261899298 dipole="-1.6630753682328984e-15 -1.5839024210500815e-08 -3.165206490361644e-08" magmom=6.243225607477336e-17 pbc="T T T"
71
- He 4.08068421 4.43300000 4.43300000 0.00000000 0.00000000
72
- He 4.78531579 4.43300000 4.43300000 0.00000000 0.00000000
73
- 2
74
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=28.697495957748416 free_energy=28.697495957748416 dipole="6.521917355086148e-16 -2.904000518819959e-07 -5.803798634759435e-07" magmom=-3.47091077396106e-15 pbc="T T T"
75
- He 4.19034211 4.43300000 4.43300000 0.00000000 -0.00000000
76
- He 4.67565789 4.43300000 4.43300000 0.00000000 -0.00000000
77
- 2
78
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=53.82253011385226 free_energy=53.82253011385226 dipole="-1.4741158191334072e-15 -1.2837911128712374e-06 -2.5768134094255065e-06" magmom=-6.274817647651197e-15 pbc="T T T"
79
- He 4.30000000 4.43300000 4.43300000 0.00000000 -0.00000000
80
- He 4.56600000 4.43300000 4.43300000 0.00000000 -0.00000000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/HeHe_NM/traj.extxyz DELETED
@@ -1,80 +0,0 @@
1
- 2
2
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.01275035076856344 free_energy=0.01275035076856344 dipole="-1.0444183512975178e-15 1.926868361775674e-09 3.883441750744555e-09" magmom=5.750972162900593e-16 pbc="T T T"
3
- He 2.21650000 4.43300000 4.43300000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
4
- He 6.64950000 4.43300000 4.43300000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
5
- 2
6
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012718055421097798 free_energy=0.012718055421097798 dipole="-4.2431571887140145e-16 1.9205809219390672e-09 3.884280614923885e-09" magmom=4.454017044249871e-16 pbc="T T T"
7
- He 2.32431579 4.43300000 4.43300000 0.00000000 0.00000000 0.00011881 0.00000000 0.00000000
8
- He 6.54168421 4.43300000 4.43300000 0.00000000 0.00000000 -0.00011881 0.00000000 0.00000000
9
- 2
10
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012611527974108068 free_energy=0.012611527974108068 dipole="-4.936248561959672e-15 1.9378646279379747e-09 3.839312690029595e-09" magmom=-2.376877500833978e-16 pbc="T T T"
11
- He 2.43213158 4.43300000 4.43300000 0.00000000 0.00000000 0.00028012 0.00000000 0.00000000
12
- He 6.43386842 4.43300000 4.43300000 0.00000000 0.00000000 -0.00028012 0.00000000 0.00000000
13
- 2
14
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012404289448344047 free_energy=0.012404289448344047 dipole="-5.151677147136742e-15 1.9474013264114287e-09 3.887034401776291e-09" magmom=-4.999282759715674e-16 pbc="T T T"
15
- He 2.53994737 4.43300000 4.43300000 0.00000000 -0.00000000 0.00074106 0.00000000 0.00000000
16
- He 6.32605263 4.43300000 4.43300000 0.00000000 -0.00000000 -0.00074106 0.00000000 0.00000000
17
- 2
18
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.012057079339938086 free_energy=0.012057079339938086 dipole="-7.362102432525895e-15 1.934774812328078e-09 3.84379511042761e-09" magmom=5.144775024867253e-16 pbc="T T T"
19
- He 2.64776316 4.43300000 4.43300000 0.00000000 0.00000000 0.00145071 0.00000000 0.00000000
20
- He 6.21823684 4.43300000 4.43300000 0.00000000 0.00000000 -0.00145071 0.00000000 0.00000000
21
- 2
22
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.011524403470268093 free_energy=0.011524403470268093 dipole="-4.266820774676178e-15 1.9390771984599202e-09 3.838589829927127e-09" magmom=3.9971855716607333e-16 pbc="T T T"
23
- He 2.75557895 4.43300000 4.43300000 0.00000000 0.00000000 0.00239101 0.00000000 0.00000000
24
- He 6.11042105 4.43300000 4.43300000 0.00000000 0.00000000 -0.00239101 0.00000000 0.00000000
25
- 2
26
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.01079434358624859 free_energy=0.01079434358624859 dipole="-8.647551723820706e-15 1.926380809117668e-09 3.951194964124007e-09" magmom=-8.070639312205281e-17 pbc="T T T"
27
- He 2.86339474 4.43300000 4.43300000 0.00000000 -0.00000000 0.00338994 0.00000000 0.00000000
28
- He 6.00260526 4.43300000 4.43300000 0.00000000 -0.00000000 -0.00338994 0.00000000 0.00000000
29
- 2
30
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.010014641244766986 free_energy=0.010014641244766986 dipole="-6.838958448649273e-15 1.9401324663749637e-09 4.012849742554598e-09" magmom=-2.690648052723623e-16 pbc="T T T"
31
- He 2.97121053 4.43300000 4.43300000 0.00000000 0.00000000 0.00290919 0.00000000 -0.00000000
32
- He 5.89478947 4.43300000 4.43300000 0.00000000 0.00000000 -0.00290919 0.00000000 -0.00000000
33
- 2
34
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.009763105217686408 free_energy=0.009763105217686408 dipole="-8.54964484640633e-15 1.8976788668976696e-09 3.880582454644415e-09" magmom=1.682763693305925e-16 pbc="T T T"
35
- He 3.07902632 4.43300000 4.43300000 0.00000000 0.00000000 -0.00209912 0.00000000 0.00000000
36
- He 5.78697368 4.43300000 4.43300000 0.00000000 0.00000000 0.00209912 0.00000000 0.00000000
37
- 2
38
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.011701559048155464 free_energy=0.011701559048155464 dipole="-5.78198733167849e-15 1.9292112965062093e-09 3.991757863417919e-09" magmom=3.458414155505461e-16 pbc="T T T"
39
- He 3.18684211 4.43300000 4.43300000 0.00000000 0.00000000 -0.01919230 0.00000000 0.00000000
40
- He 5.67915789 4.43300000 4.43300000 0.00000000 0.00000000 0.01919230 0.00000000 0.00000000
41
- 2
42
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.020203918446261866 free_energy=0.020203918446261866 dipole="-1.8762608270789815e-15 2.07246775787692e-09 4.143077680770884e-09" magmom=-3.0627470667920683e-16 pbc="T T T"
43
- He 3.29465789 4.43300000 4.43300000 0.00000000 0.00000000 -0.06757777 0.00000000 0.00000000
44
- He 5.57134211 4.43300000 4.43300000 0.00000000 0.00000000 0.06757777 0.00000000 0.00000000
45
- 2
46
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.04618211140694918 free_energy=0.04618211140694918 dipole="5.913173304672314e-17 2.057118194316561e-09 4.08949756970945e-09" magmom=6.479871155328371e-17 pbc="T T T"
47
- He 3.40247368 4.43300000 4.43300000 0.00000000 0.00000000 -0.19264339 0.00000000 0.00000000
48
- He 5.46352632 4.43300000 4.43300000 0.00000000 0.00000000 0.19264339 0.00000000 0.00000000
49
- 2
50
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.11625750203817606 free_energy=0.11625750203817606 dipole="2.139709123544581e-15 2.287785810851681e-09 4.4919263382737895e-09" magmom=3.1295234859010476e-16 pbc="T T T"
51
- He 3.51028947 4.43300000 4.43300000 0.00000000 0.00000000 -0.50389393 -0.00000000 -0.00000000
52
- He 5.35571053 4.43300000 4.43300000 0.00000000 0.00000000 0.50389393 -0.00000000 -0.00000000
53
- 2
54
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.2945856777495216 free_energy=0.2945856777495216 dipole="3.761886196010571e-15 2.6358260674128347e-09 5.057610390526946e-09" magmom=-1.1399896907221006e-16 pbc="T T T"
55
- He 3.61810526 4.43300000 4.43300000 0.00000000 -0.00000000 -1.26065531 -0.00000001 -0.00000001
56
- He 5.24789474 4.43300000 4.43300000 0.00000000 -0.00000000 1.26065531 -0.00000001 -0.00000001
57
- 2
58
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.7334913941195212 free_energy=0.7334913941195212 dipole="3.517519374779795e-17 2.1750341571922467e-09 4.376953357419373e-09" magmom=3.6856745347157397e-16 pbc="T T T"
59
- He 3.72592105 4.43300000 4.43300000 0.00000000 -0.00000000 -3.06956858 0.00000000 0.00000000
60
- He 5.14007895 4.43300000 4.43300000 0.00000000 -0.00000000 3.06956858 0.00000000 0.00000000
61
- 2
62
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=1.7914468163218624 free_energy=1.7914468163218624 dipole="-9.459272156043425e-16 2.0836908516153983e-09 4.177795527645181e-09" magmom=5.489982330447034e-17 pbc="T T T"
63
- He 3.83373684 4.43300000 4.43300000 0.00000000 -0.00000000 -7.34142180 -0.00000000 -0.00000000
64
- He 5.03226316 4.43300000 4.43300000 0.00000000 -0.00000000 7.34142180 -0.00000000 -0.00000000
65
- 2
66
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=4.285015640937309 free_energy=4.285015640937309 dipole="3.2126277480609727e-15 1.0844557197203356e-09 2.173415502790326e-09" magmom=-3.3304407482276597e-16 pbc="T T T"
67
- He 3.94155263 4.43300000 4.43300000 0.00000000 -0.00000000 -17.07961989 -0.00000000 -0.00000000
68
- He 4.92444737 4.43300000 4.43300000 0.00000000 -0.00000000 17.07961989 -0.00000000 -0.00000000
69
- 2
70
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=10.009884345959234 free_energy=10.009884345959234 dipole="-9.941003638940334e-16 -7.768801481168144e-09 -1.5510003047497788e-08" magmom=-1.0422620332547861e-16 pbc="T T T"
71
- He 4.04936842 4.43300000 4.43300000 0.00000000 -0.00000000 -38.94664621 -0.00000000 -0.00000000
72
- He 4.81663158 4.43300000 4.43300000 0.00000000 -0.00000000 38.94664621 -0.00000000 -0.00000000
73
- 2
74
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=22.70573494781913 free_energy=22.70573494781913 dipole="-9.137365400790861e-17 -1.1490812279415459e-07 -2.295202540251442e-07" magmom=1.0976982374311113e-16 pbc="T T T"
75
- He 4.15718421 4.43300000 4.43300000 0.00000000 -0.00000000 -82.37691132 -0.00000000 -0.00000000
76
- He 4.70881579 4.43300000 4.43300000 0.00000000 -0.00000000 82.37691132 -0.00000000 -0.00000000
77
- 2
78
- Lattice="8.866 0.0 0.0 0.0 8.866999999999999 0.0 0.0 0.0 8.868" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=45.446720792864234 free_energy=45.446720792864234 dipole="-1.290872015525973e-15 -1.0546452257526386e-06 -2.105306535626494e-06" magmom=-4.530188679192321e-16 pbc="T T T"
79
- He 4.26500000 4.43300000 4.43300000 0.00000000 -0.00000000 -121.03038977 -0.00000001 -0.00000002
80
- He 4.60100000 4.43300000 4.43300000 0.00000000 -0.00000000 121.03038977 -0.00000001 -0.00000002
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/KK_AFM/traj.extxyz DELETED
@@ -1,120 +0,0 @@
1
- 2
2
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.713610456926205 free_energy=-0.713610456926205 dipole="-4.7383822363496947e-14 -5.04983074725893e-07 -9.688864102544834e-07" magmom=-1.5462834202548689e-15 pbc="T T T"
3
- K 4.23150000 8.46300000 8.46300000 1.00000000 0.02002153
4
- K 12.69450000 8.46300000 8.46300000 -1.00000000 -0.02002153
5
- 2
6
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7143245508848333 free_energy=-0.7143245508848333 dipole="-8.263674585780206e-14 -5.549323101748217e-07 -1.0999924948078345e-06" magmom=1.1260602927333054e-15 pbc="T T T"
7
- K 4.33541379 8.46300000 8.46300000 1.00000000 0.01992972
8
- K 12.59058621 8.46300000 8.46300000 -1.00000000 -0.01992972
9
- 2
10
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7163897411790336 free_energy=-0.7163897411790336 dipole="2.1624626800727784e-14 -5.3112911020254e-07 -1.0659426138337052e-06" magmom=6.385131815439301e-15 pbc="T T T"
11
- K 4.43932759 8.46300000 8.46300000 1.00000000 0.01984675
12
- K 12.48667241 8.46300000 8.46300000 -1.00000000 -0.01984675
13
- 2
14
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7200179597883054 free_energy=-0.7200179597883054 dipole="1.8554334152349136e-13 -5.664629401455194e-07 -1.0842807919225235e-06" magmom=8.099246049250912e-15 pbc="T T T"
15
- K 4.54324138 8.46300000 8.46300000 1.00000000 0.01969786
16
- K 12.38275862 8.46300000 8.46300000 -1.00000000 -0.01969786
17
- 2
18
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7254714304930784 free_energy=-0.7254714304930784 dipole="2.5970542338447328e-14 -5.854125559562125e-07 -1.173184009387145e-06" magmom=5.432269251780133e-15 pbc="T T T"
19
- K 4.64715517 8.46300000 8.46300000 1.00000000 0.01948001
20
- K 12.27884483 8.46300000 8.46300000 -1.00000000 -0.01948001
21
- 2
22
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7330796308441029 free_energy=-0.7330796308441029 dipole="-3.2532417940030713e-14 -5.645071024950344e-07 -1.171022367141558e-06" magmom=-2.9810342671786136e-15 pbc="T T T"
23
- K 4.75106897 8.46300000 8.46300000 1.00000000 0.01919640
24
- K 12.17493103 8.46300000 8.46300000 -1.00000000 -0.01919640
25
- 2
26
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7432196137265714 free_energy=-0.7432196137265714 dipole="-1.1701297474223785e-14 -5.643690056588577e-07 -1.116601186886588e-06" magmom=2.2407364679922283e-15 pbc="T T T"
27
- K 4.85498276 8.46300000 8.46300000 1.00000000 0.01879651
28
- K 12.07101724 8.46300000 8.46300000 -1.00000000 -0.01879651
29
- 2
30
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7563032932584657 free_energy=-0.7563032932584657 dipole="-3.173409751621234e-14 -5.693885237260029e-07 -1.1309568326133238e-06" magmom=-4.090961895903344e-15 pbc="T T T"
31
- K 4.95889655 8.46300000 8.46300000 1.00000000 0.01828302
32
- K 11.96710345 8.46300000 8.46300000 -1.00000000 -0.01828302
33
- 2
34
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7727696647331089 free_energy=-0.7727696647331089 dipole="-3.3904532163223094e-14 -5.56432785709355e-07 -1.108567860175843e-06" magmom=2.5399641948264825e-15 pbc="T T T"
35
- K 5.06281034 8.46300000 8.46300000 1.00000000 0.01761867
36
- K 11.86318966 8.46300000 8.46300000 -1.00000000 -0.01761867
37
- 2
38
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.793072995285418 free_energy=-0.793072995285418 dipole="-2.3370054774825806e-14 -5.694128110533996e-07 -1.1232291193659517e-06" magmom=-1.7602350893326305e-15 pbc="T T T"
39
- K 5.16672414 8.46300000 8.46300000 1.00000000 0.01677195
40
- K 11.75927586 8.46300000 8.46300000 -1.00000000 -0.01677195
41
- 2
42
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8176566587226072 free_energy=-0.8176566587226072 dipole="4.809397886604687e-15 -5.671701314130476e-07 -1.1295516998815887e-06" magmom=5.074508094315317e-16 pbc="T T T"
43
- K 5.27063793 8.46300000 8.46300000 1.00000000 0.01571380
44
- K 11.65536207 8.46300000 8.46300000 -1.00000000 -0.01571380
45
- 2
46
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.846915341579449 free_energy=-0.846915341579449 dipole="1.0852016131726647e-14 -5.690876507048468e-07 -1.1190730599982942e-06" magmom=-1.2719044939366216e-15 pbc="T T T"
47
- K 5.37455172 8.46300000 8.46300000 1.00000000 0.01443461
48
- K 11.55144828 8.46300000 8.46300000 -1.00000000 -0.01443461
49
- 2
50
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8811535939715746 free_energy=-0.8811535939715746 dipole="-1.0295277262132558e-14 -5.824228235238429e-07 -1.1364818454693115e-06" magmom=5.490947915771983e-16 pbc="T T T"
51
- K 5.47846552 8.46300000 8.46300000 1.00000000 0.01289077
52
- K 11.44753448 8.46300000 8.46300000 -1.00000000 -0.01289077
53
- 2
54
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.920536281189224 free_energy=-0.920536281189224 dipole="-1.527522464036251e-14 -5.918243143622052e-07 -1.1508547710986802e-06" magmom=-4.021416832986331e-15 pbc="T T T"
55
- K 5.58237931 8.46300000 8.46300000 1.00000000 0.01100585
56
- K 11.34362069 8.46300000 8.46300000 -1.00000000 -0.01100585
57
- 2
58
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9650389400645282 free_energy=-0.9650389400645282 dipole="-6.920242852493269e-14 -6.059069748314438e-07 -1.169611020893303e-06" magmom=-7.459378192121396e-16 pbc="T T T"
59
- K 5.68629310 8.46300000 8.46300000 1.00000000 0.00866563
60
- K 11.23970690 8.46300000 8.46300000 -1.00000000 -0.00866563
61
- 2
62
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0143892442369995 free_energy=-1.0143892442369995 dipole="9.745532279251496e-15 -6.039366115605466e-07 -1.1820839871606761e-06" magmom=4.479490519338711e-15 pbc="T T T"
63
- K 5.79020690 8.46300000 8.46300000 1.00000000 0.00532393
64
- K 11.13579310 8.46300000 8.46300000 -1.00000000 -0.00532393
65
- 2
66
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0676981173379991 free_energy=-1.0676981173379991 dipole="2.898946936743016e-13 -5.802499323419841e-07 -1.131520192443247e-06" magmom=-7.064391909247257e-15 pbc="T T T"
67
- K 5.89412069 8.46300000 8.46300000 1.00000000 0.00009417
68
- K 11.03187931 8.46300000 8.46300000 -1.00000000 -0.00009417
69
- 2
70
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1210753671065306 free_energy=-1.1210753671065306 dipole="1.910869481146345e-13 -5.606612398606874e-07 -1.109784051248347e-06" magmom=-1.0947319725287419e-14 pbc="T T T"
71
- K 5.99803448 8.46300000 8.46300000 1.00000000 -0.00000635
72
- K 10.92796552 8.46300000 8.46300000 -1.00000000 0.00000635
73
- 2
74
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1718155209711139 free_energy=-1.1718155209711139 dipole="-4.013499835030454e-14 -5.347552065699413e-07 -1.0593421413699195e-06" magmom=-2.565126546458566e-15 pbc="T T T"
75
- K 6.10194828 8.46300000 8.46300000 1.00000000 -0.00000006
76
- K 10.82405172 8.46300000 8.46300000 -1.00000000 0.00000006
77
- 2
78
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2170637034310245 free_energy=-1.2170637034310245 dipole="-2.043134521898987e-14 -5.075510477358758e-07 -1.0059159527293422e-06" magmom=1.6731558686801674e-16 pbc="T T T"
79
- K 6.20586207 8.46300000 8.46300000 1.00000000 -0.00000001
80
- K 10.72013793 8.46300000 8.46300000 -1.00000000 0.00000001
81
- 2
82
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2530228677392503 free_energy=-1.2530228677392503 dipole="-2.922964764942713e-15 -4.789660310529864e-07 -9.494656966637504e-07" magmom=6.5398645806799655e-15 pbc="T T T"
83
- K 6.30977586 8.46300000 8.46300000 1.00000000 0.00000000
84
- K 10.61622414 8.46300000 8.46300000 -1.00000000 -0.00000000
85
- 2
86
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.274749871307454 free_energy=-1.274749871307454 dipole="-2.2604071189899185e-15 -4.483014765337979e-07 -8.882042255344804e-07" magmom=1.2413364864015593e-15 pbc="T T T"
87
- K 6.41368966 8.46300000 8.46300000 1.00000000 -0.00000000
88
- K 10.51231034 8.46300000 8.46300000 -1.00000000 0.00000000
89
- 2
90
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2759709431668582 free_energy=-1.2759709431668582 dipole="4.1959154210459216e-14 -4.183780187406138e-07 -8.28933432266166e-07" magmom=-3.823374622547784e-15 pbc="T T T"
91
- K 6.51760345 8.46300000 8.46300000 1.00000000 -0.00000000
92
- K 10.40839655 8.46300000 8.46300000 -1.00000000 0.00000000
93
- 2
94
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2489867430175443 free_energy=-1.2489867430175443 dipole="2.4696785146161773e-14 -3.9083247935782913e-07 -7.737342933207128e-07" magmom=-5.6623290038727636e-15 pbc="T T T"
95
- K 6.62151724 8.46300000 8.46300000 1.00000000 0.00000000
96
- K 10.30448276 8.46300000 8.46300000 -1.00000000 -0.00000000
97
- 2
98
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1847156279108069 free_energy=-1.1847156279108069 dipole="4.405802093328654e-14 -3.6635272649124346e-07 -7.244523162470084e-07" magmom=6.110909922880223e-15 pbc="T T T"
99
- K 6.72543103 8.46300000 8.46300000 1.00000000 0.00000000
100
- K 10.20056897 8.46300000 8.46300000 -1.00000000 -0.00000000
101
- 2
102
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0727960164907424 free_energy=-1.0727960164907424 dipole="-8.108089037568e-15 -3.449661223639024e-07 -6.812412043339136e-07" magmom=1.4837672115370023e-14 pbc="T T T"
103
- K 6.82934483 8.46300000 8.46300000 1.00000000 0.00000000
104
- K 10.09665517 8.46300000 8.46300000 -1.00000000 -0.00000000
105
- 2
106
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9011727369201599 free_energy=-0.9011727369201599 dipole="1.0040099348920034e-14 -3.286748886451359e-07 -6.48037680619263e-07" magmom=9.337926496749076e-17 pbc="T T T"
107
- K 6.93325862 8.46300000 8.46300000 1.00000000 0.00000000
108
- K 9.99274138 8.46300000 8.46300000 -1.00000000 -0.00000000
109
- 2
110
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6533468098208914 free_energy=-0.6533468098208914 dipole="-1.803457077712166e-14 -3.0656540762233765e-07 -6.038443969686612e-07" magmom=-7.6346243532363e-15 pbc="T T T"
111
- K 7.03717241 8.46300000 8.46300000 1.00000000 0.00000000
112
- K 9.88882759 8.46300000 8.46300000 -1.00000000 -0.00000000
113
- 2
114
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.29839526798817617 free_energy=-0.29839526798817617 dipole="-3.2668878795056374e-14 -2.8944172182553046e-07 -5.681481486487237e-07" magmom=2.8720846935737847e-15 pbc="T T T"
115
- K 7.14108621 8.46300000 8.46300000 1.00000000 0.00000000
116
- K 9.78491379 8.46300000 8.46300000 -1.00000000 -0.00000000
117
- 2
118
- Lattice="16.926000000000002 0.0 0.0 0.0 16.927000000000003 0.0 0.0 0.0 16.928" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.2375229275006941 free_energy=0.2375229275006941 dipole="-3.9196595835840614e-14 -2.678086750090334e-07 -5.241517816154996e-07" magmom=2.703127583073749e-15 pbc="T T T"
119
- K 7.24500000 8.46300000 8.46300000 1.00000000 0.00000000
120
- K 9.68100000 8.46300000 8.46300000 -1.00000000 -0.00000000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/LiLi_AFM/traj.extxyz DELETED
@@ -1,104 +0,0 @@
1
- 2
2
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6081953044221418 free_energy=-0.6081953044221418 dipole="1.448904708647069e-15 -1.438058136557296e-06 -2.097238468845271e-06" magmom=6.727391100094663e-15 pbc="T T T"
3
- Li 3.28600000 6.57200000 6.57200000 1.00000000 0.09085095
4
- Li 9.85800000 6.57200000 6.57200000 -1.00000000 -0.09085095
5
- 2
6
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.608527617441221 free_energy=-0.608527617441221 dipole="9.715582283549898e-15 -1.3729241688520516e-06 -2.9618957073945956e-06" magmom=3.0260605699720784e-16 pbc="T T T"
7
- Li 3.39312000 6.57200000 6.57200000 1.00000000 0.09092458
8
- Li 9.75088000 6.57200000 6.57200000 -1.00000000 -0.09092458
9
- 2
10
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6135306758662483 free_energy=-0.6135306758662483 dipole="-1.3580766437394806e-14 -1.9296909923564114e-06 -3.3527138520837685e-06" magmom=-5.976014416739279e-15 pbc="T T T"
11
- Li 3.50024000 6.57200000 6.57200000 1.00000000 0.09047766
12
- Li 9.64376000 6.57200000 6.57200000 -1.00000000 -0.09047766
13
- 2
14
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6206146396843886 free_energy=-0.6206146396843886 dipole="1.1308272013034904e-14 -1.3977713435758936e-06 -2.745457785366066e-06" magmom=6.301491543913863e-15 pbc="T T T"
15
- Li 3.60736000 6.57200000 6.57200000 1.00000000 0.08942544
16
- Li 9.53664000 6.57200000 6.57200000 -1.00000000 -0.08942544
17
- 2
18
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6318133355311802 free_energy=-0.6318133355311802 dipole="7.901931530225214e-15 -1.3553898167146966e-06 -2.677130598109115e-06" magmom=-2.9718844755702428e-15 pbc="T T T"
19
- Li 3.71448000 6.57200000 6.57200000 1.00000000 0.08813506
20
- Li 9.42952000 6.57200000 6.57200000 -1.00000000 -0.08813506
21
- 2
22
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.648007349399302 free_energy=-0.648007349399302 dipole="-9.006802779039895e-15 -1.362964089708945e-06 -2.820592729288539e-06" magmom=-9.772643473490395e-15 pbc="T T T"
23
- Li 3.82160000 6.57200000 6.57200000 1.00000000 0.08623769
24
- Li 9.32240000 6.57200000 6.57200000 -1.00000000 -0.08623769
25
- 2
26
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6702624287379931 free_energy=-0.6702624287379931 dipole="4.746345351321569e-15 -1.3646066819982627e-06 -2.63406179686876e-06" magmom=1.7622770525377249e-16 pbc="T T T"
27
- Li 3.92872000 6.57200000 6.57200000 1.00000000 0.08376596
28
- Li 9.21528000 6.57200000 6.57200000 -1.00000000 -0.08376596
29
- 2
30
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6996199091364229 free_energy=-0.6996199091364229 dipole="6.097353895503682e-15 -1.3216685232400676e-06 -2.6208595294436223e-06" magmom=-1.1286779865424933e-15 pbc="T T T"
31
- Li 4.03584000 6.57200000 6.57200000 1.00000000 0.08054899
32
- Li 9.10816000 6.57200000 6.57200000 -1.00000000 -0.08054899
33
- 2
34
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7373257403705311 free_energy=-0.7373257403705311 dipole="1.1998937962733631e-14 -1.4325879494509178e-06 -2.796191191219705e-06" magmom=5.994125594905154e-15 pbc="T T T"
35
- Li 4.14296000 6.57200000 6.57200000 1.00000000 0.07639587
36
- Li 9.00104000 6.57200000 6.57200000 -1.00000000 -0.07639587
37
- 2
38
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7843785590712221 free_energy=-0.7843785590712221 dipole="-1.3703038613592633e-14 -1.3305503424240352e-06 -2.653394172374616e-06" magmom=-3.536775442780091e-15 pbc="T T T"
39
- Li 4.25008000 6.57200000 6.57200000 1.00000000 0.07135025
40
- Li 8.89392000 6.57200000 6.57200000 -1.00000000 -0.07135025
41
- 2
42
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8417058410631312 free_energy=-0.8417058410631312 dipole="1.612858139049784e-14 -1.3748048328930462e-06 -2.7444110944066056e-06" magmom=5.0129540546313176e-15 pbc="T T T"
43
- Li 4.35720000 6.57200000 6.57200000 1.00000000 0.06535512
44
- Li 8.78680000 6.57200000 6.57200000 -1.00000000 -0.06535512
45
- 2
46
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.909815271625658 free_energy=-0.909815271625658 dipole="2.6784004664942225e-14 -1.3387042307290888e-06 -2.688226531924259e-06" magmom=2.019027571322272e-15 pbc="T T T"
47
- Li 4.46432000 6.57200000 6.57200000 1.00000000 0.05818152
48
- Li 8.67968000 6.57200000 6.57200000 -1.00000000 -0.05818152
49
- 2
50
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9884978557305049 free_energy=-0.9884978557305049 dipole="2.2479869397058117e-14 -1.4337889380368788e-06 -2.842181001428738e-06" magmom=3.740065978418558e-15 pbc="T T T"
51
- Li 4.57144000 6.57200000 6.57200000 1.00000000 0.04890748
52
- Li 8.57256000 6.57200000 6.57200000 -1.00000000 -0.04890748
53
- 2
54
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.076894726208554 free_energy=-1.076894726208554 dipole="9.19847589001958e-13 -1.4870406988692019e-06 -2.984330934468253e-06" magmom=-3.2089288715727406e-15 pbc="T T T"
55
- Li 4.67856000 6.57200000 6.57200000 1.00000000 0.03988494
56
- Li 8.46544000 6.57200000 6.57200000 -1.00000000 -0.03988494
57
- 2
58
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.172135876661691 free_energy=-1.172135876661691 dipole="-6.8371160182860754e-12 -1.5337599126744653e-06 -3.0735139896336333e-06" magmom=2.1527594389001e-15 pbc="T T T"
59
- Li 4.78568000 6.57200000 6.57200000 1.00000000 0.03026874
60
- Li 8.35832000 6.57200000 6.57200000 -1.00000000 -0.03026874
61
- 2
62
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.269654775731112 free_energy=-1.269654775731112 dipole="6.639008339508818e-11 -1.5908490536159336e-06 -3.1830503298563586e-06" magmom=4.166199413836461e-15 pbc="T T T"
63
- Li 4.89280000 6.57200000 6.57200000 1.00000000 0.00875659
64
- Li 8.25120000 6.57200000 6.57200000 -1.00000000 -0.00875659
65
- 2
66
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.3594353911821453 free_energy=-1.3594353911821453 dipole="-1.5346248415350951e-10 -1.4948650821859733e-06 -2.985412870014566e-06" magmom=1.4992364584658313e-14 pbc="T T T"
67
- Li 4.99992000 6.57200000 6.57200000 1.00000000 0.00005985
68
- Li 8.14408000 6.57200000 6.57200000 -1.00000000 -0.00005985
69
- 2
70
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4253193476585486 free_energy=-1.4253193476585486 dipole="1.4019999496893567e-10 -1.4097426361017832e-06 -2.8228807788895985e-06" magmom=-1.6402716783493586e-14 pbc="T T T"
71
- Li 5.10704000 6.57200000 6.57200000 1.00000000 0.00000313
72
- Li 8.03696000 6.57200000 6.57200000 -1.00000000 -0.00000313
73
- 2
74
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.449381054899012 free_energy=-1.449381054899012 dipole="-5.90591409230338e-11 -1.2635453964431644e-06 -2.521308324685408e-06" magmom=3.419162979417011e-15 pbc="T T T"
75
- Li 5.21416000 6.57200000 6.57200000 1.00000000 0.00000005
76
- Li 7.92984000 6.57200000 6.57200000 -1.00000000 -0.00000005
77
- 2
78
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.4053213218809169 free_energy=-1.4053213218809169 dipole="-8.210025269248469e-12 -1.1187230213176962e-06 -2.23415083019202e-06" magmom=-1.2028180708478125e-15 pbc="T T T"
79
- Li 5.32128000 6.57200000 6.57200000 1.00000000 0.00000003
80
- Li 7.82272000 6.57200000 6.57200000 -1.00000000 -0.00000003
81
- 2
82
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2555246043321622 free_energy=-1.2555246043321622 dipole="-8.461945325357008e-13 -9.995105388294448e-07 -1.9976933539714044e-06" magmom=2.6401419069424035e-15 pbc="T T T"
83
- Li 5.42840000 6.57200000 6.57200000 1.00000000 0.00000000
84
- Li 7.71560000 6.57200000 6.57200000 -1.00000000 -0.00000000
85
- 2
86
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9477545592643482 free_energy=-0.9477545592643482 dipole="3.2710491554323654e-14 -9.072785065072648e-07 -1.8093344430656248e-06" magmom=1.363936713244205e-15 pbc="T T T"
87
- Li 5.53552000 6.57200000 6.57200000 1.00000000 0.00000000
88
- Li 7.60848000 6.57200000 6.57200000 -1.00000000 -0.00000000
89
- 2
90
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.41542922077279315 free_energy=-0.41542922077279315 dipole="1.1173484720071671e-14 -8.075296121605405e-07 -1.611234887748555e-06" magmom=1.3587885783321325e-15 pbc="T T T"
91
- Li 5.64264000 6.57200000 6.57200000 1.00000000 0.00000000
92
- Li 7.50136000 6.57200000 6.57200000 -1.00000000 -0.00000000
93
- 2
94
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.41158025052409447 free_energy=0.41158025052409447 dipole="2.1131409530874246e-15 -6.285991023902302e-07 -1.2645873446424793e-06" magmom=2.1005757724885894e-15 pbc="T T T"
95
- Li 5.74976000 6.57200000 6.57200000 1.00000000 0.00000000
96
- Li 7.39424000 6.57200000 6.57200000 -1.00000000 -0.00000000
97
- 2
98
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=1.590542485820565 free_energy=1.590542485820565 dipole="2.1164913198774055e-15 -8.61373055958627e-07 -1.669377340312413e-06" magmom=-7.38453956996464e-15 pbc="T T T"
99
- Li 5.85688000 6.57200000 6.57200000 1.00000000 0.00000000
100
- Li 7.28712000 6.57200000 6.57200000 -1.00000000 -0.00000000
101
- 2
102
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=3.1981488504854023 free_energy=3.1981488504854023 dipole="-2.8771326186523785e-15 5.437149966544094e-06 1.0015078028229436e-05" magmom=9.015357741402896e-15 pbc="T T T"
103
- Li 5.96400000 6.57200000 6.57200000 1.00000000 0.00000000
104
- Li 7.18000000 6.57200000 6.57200000 -1.00000000 -0.00000000
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/LiLi_NM/traj.extxyz DELETED
@@ -1,100 +0,0 @@
1
- 2
2
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.32367240320570306 free_energy=-0.32367240320570306 dipole="-1.7464552343621648e-15 -2.2894646283256654e-06 -4.5749178514600326e-06" magmom=2.0534977727649686e-16 pbc="T T T"
3
- Li 3.28600000 6.57200000 6.57200000 0.00000000 0.00000000 -0.00000000 -0.00000001 -0.00000004
4
- Li 9.85800000 6.57200000 6.57200000 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000004
5
- 2
6
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.32781048269398894 free_energy=-0.32781048269398894 dipole="1.6565495314566677e-15 -2.31961387411356e-06 -4.634907615878336e-06" magmom=1.2636314995957428e-16 pbc="T T T"
7
- Li 3.39091667 6.57200000 6.57200000 0.00000000 0.00000000 0.03954043 0.00000000 0.00000002
8
- Li 9.75308333 6.57200000 6.57200000 0.00000000 0.00000000 -0.03954043 0.00000000 0.00000002
9
- 2
10
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.3402418031944459 free_energy=-0.3402418031944459 dipole="1.719465713603353e-16 -2.2808192156728963e-06 -4.556996891472164e-06" magmom=-3.17883433137975e-16 pbc="T T T"
11
- Li 3.49583333 6.57200000 6.57200000 0.00000000 0.00000000 0.07887298 0.00000002 0.00000004
12
- Li 9.64816667 6.57200000 6.57200000 0.00000000 0.00000000 -0.07887298 0.00000002 0.00000004
13
- 2
14
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.36102301994889646 free_energy=-0.36102301994889646 dipole="8.865783809865694e-16 -2.293899233921584e-06 -4.583784325971606e-06" magmom=-3.6661809135692465e-16 pbc="T T T"
15
- Li 3.60075000 6.57200000 6.57200000 0.00000000 -0.00000000 0.11924429 -0.00000002 -0.00000002
16
- Li 9.54325000 6.57200000 6.57200000 0.00000000 -0.00000000 -0.11924429 -0.00000002 -0.00000002
17
- 2
18
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.3902400141145633 free_energy=-0.3902400141145633 dipole="3.226072373915796e-15 -2.2696505427962665e-06 -4.536905240538335e-06" magmom=4.0521882677983953e-16 pbc="T T T"
19
- Li 3.70566667 6.57200000 6.57200000 0.00000000 0.00000000 0.15954770 -0.00000002 -0.00000003
20
- Li 9.43833333 6.57200000 6.57200000 0.00000000 0.00000000 -0.15954770 -0.00000002 -0.00000003
21
- 2
22
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.4280032588450426 free_energy=-0.4280032588450426 dipole="2.451207917476477e-15 -2.2418616870067023e-06 -4.480635855232374e-06" magmom=1.5181840367037944e-16 pbc="T T T"
23
- Li 3.81058333 6.57200000 6.57200000 0.00000000 -0.00000000 0.20039236 0.00000001 0.00000002
24
- Li 9.33341667 6.57200000 6.57200000 0.00000000 -0.00000000 -0.20039236 0.00000001 0.00000002
25
- 2
26
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.4744279380504106 free_energy=-0.4744279380504106 dipole="2.8616193342784067e-15 -2.238897036827717e-06 -4.473590315408156e-06" magmom=2.5689948233532853e-16 pbc="T T T"
27
- Li 3.91550000 6.57200000 6.57200000 0.00000000 0.00000000 0.24142547 0.00000000 -0.00000000
28
- Li 9.22850000 6.57200000 6.57200000 0.00000000 0.00000000 -0.24142547 0.00000000 -0.00000000
29
- 2
30
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.5296083498948483 free_energy=-0.5296083498948483 dipole="5.865809511191729e-15 -2.16172418322767e-06 -4.320045595934671e-06" magmom=3.940279590992743e-16 pbc="T T T"
31
- Li 4.02041667 6.57200000 6.57200000 0.00000000 0.00000000 0.28054713 -0.00000001 -0.00000001
32
- Li 9.12358333 6.57200000 6.57200000 0.00000000 0.00000000 -0.28054713 -0.00000001 -0.00000001
33
- 2
34
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.5936058235470442 free_energy=-0.5936058235470442 dipole="8.381633948220826e-15 -2.137125808901458e-06 -4.2699622481065e-06" magmom=2.7327958313944276e-16 pbc="T T T"
35
- Li 4.12533333 6.57200000 6.57200000 0.00000000 0.00000000 0.32159282 -0.00000002 -0.00000002
36
- Li 9.01866667 6.57200000 6.57200000 0.00000000 0.00000000 -0.32159282 -0.00000002 -0.00000002
37
- 2
38
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.6663521101287647 free_energy=-0.6663521101287647 dipole="7.837414230467103e-15 -2.0561361181858103e-06 -4.107473000169909e-06" magmom=4.960511859017244e-17 pbc="T T T"
39
- Li 4.23025000 6.57200000 6.57200000 0.00000000 0.00000000 0.36458230 -0.00000003 -0.00000006
40
- Li 8.91375000 6.57200000 6.57200000 0.00000000 0.00000000 -0.36458230 -0.00000003 -0.00000006
41
- 2
42
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.7475862825748789 free_energy=-0.7475862825748789 dipole="1.2619140306455835e-14 -2.0145559835864838e-06 -4.025609551224419e-06" magmom=-2.3033632480801495e-16 pbc="T T T"
43
- Li 4.33516667 6.57200000 6.57200000 0.00000000 -0.00000000 0.40380287 -0.00000000 0.00000001
44
- Li 8.80883333 6.57200000 6.57200000 0.00000000 -0.00000000 -0.40380287 -0.00000000 0.00000001
45
- 2
46
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.8367602413713815 free_energy=-0.8367602413713815 dipole="5.12762803410696e-15 -1.953016580167462e-06 -3.903975273267099e-06" magmom=-8.892670638600509e-17 pbc="T T T"
47
- Li 4.44008333 6.57200000 6.57200000 0.00000000 0.00000000 0.44241849 -0.00000002 -0.00000004
48
- Li 8.70391667 6.57200000 6.57200000 0.00000000 0.00000000 -0.44241849 -0.00000002 -0.00000004
49
- 2
50
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.9328220289966356 free_energy=-0.9328220289966356 dipole="7.087591615026137e-15 -1.8437705963693956e-06 -3.684321396438568e-06" magmom=-9.351709529769093e-17 pbc="T T T"
51
- Li 4.54500000 6.57200000 6.57200000 0.00000000 -0.00000000 0.47190235 -0.00000001 -0.00000003
52
- Li 8.59900000 6.57200000 6.57200000 0.00000000 -0.00000000 -0.47190235 -0.00000001 -0.00000003
53
- 2
54
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.0340302475610486 free_energy=-1.0340302475610486 dipole="5.757041527805177e-15 -1.7607164952575005e-06 -3.5176838166804224e-06" magmom=-3.2491759453668022e-18 pbc="T T T"
55
- Li 4.64991667 6.57200000 6.57200000 0.00000000 0.00000000 0.49033672 -0.00000002 -0.00000005
56
- Li 8.49408333 6.57200000 6.57200000 0.00000000 0.00000000 -0.49033672 -0.00000002 -0.00000005
57
- 2
58
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.1375599216503347 free_energy=-1.1375599216503347 dipole="8.35306390436821e-16 -1.6647019454679788e-06 -3.3278838395678474e-06" magmom=-6.159356187873316e-16 pbc="T T T"
59
- Li 4.75483333 6.57200000 6.57200000 0.00000000 -0.00000000 0.49126023 -0.00000003 -0.00000007
60
- Li 8.38916667 6.57200000 6.57200000 0.00000000 -0.00000000 -0.49126023 -0.00000003 -0.00000007
61
- 2
62
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.239039312537771 free_energy=-1.239039312537771 dipole="1.4183657031848297e-15 -1.5835538901785626e-06 -3.1657900274711076e-06" magmom=2.3093947131636895e-16 pbc="T T T"
63
- Li 4.85975000 6.57200000 6.57200000 0.00000000 0.00000000 0.46697961 -0.00000001 -0.00000003
64
- Li 8.28425000 6.57200000 6.57200000 0.00000000 0.00000000 -0.46697961 -0.00000001 -0.00000003
65
- 2
66
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.3318253037563534 free_energy=-1.3318253037563534 dipole="-1.6887525197647548e-15 -1.5091630881348786e-06 -3.016638222271172e-06" magmom=-7.535270943164158e-17 pbc="T T T"
67
- Li 4.96466667 6.57200000 6.57200000 0.00000000 -0.00000000 0.40690033 -0.00000001 -0.00000003
68
- Li 8.17933333 6.57200000 6.57200000 0.00000000 -0.00000000 -0.40690033 -0.00000001 -0.00000003
69
- 2
70
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4059752891203132 free_energy=-1.4059752891203132 dipole="-2.154344051829748e-15 -1.4030820686348543e-06 -2.8050564067321788e-06" magmom=2.497425581825816e-16 pbc="T T T"
71
- Li 5.06958333 6.57200000 6.57200000 0.00000000 0.00000000 0.28692814 -0.00000002 -0.00000004
72
- Li 8.07441667 6.57200000 6.57200000 0.00000000 0.00000000 -0.28692814 -0.00000002 -0.00000004
73
- 2
74
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4467961224712185 free_energy=-1.4467961224712185 dipole="-1.4940770710092692e-15 -1.3055894817532451e-06 -2.6088779929761126e-06" magmom=2.4314675224677206e-16 pbc="T T T"
75
- Li 5.17450000 6.57200000 6.57200000 0.00000000 0.00000000 0.08326671 -0.00000001 -0.00000001
76
- Li 7.96950000 6.57200000 6.57200000 0.00000000 0.00000000 -0.08326671 -0.00000001 -0.00000001
77
- 2
78
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.4327987213394833 free_energy=-1.4327987213394833 dipole="-2.72813294761857e-15 -1.1912329875285533e-06 -2.3807521466611765e-06" magmom=1.9358760185437113e-16 pbc="T T T"
79
- Li 5.27941667 6.57200000 6.57200000 0.00000000 0.00000000 -0.24299757 -0.00000001 -0.00000001
80
- Li 7.86458333 6.57200000 6.57200000 0.00000000 0.00000000 0.24299757 -0.00000001 -0.00000001
81
- 2
82
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.3330259651506418 free_energy=-1.3330259651506418 dipole="-3.0411569065299264e-15 -1.0798124723991367e-06 -2.158925459498135e-06" magmom=2.3969778879924684e-16 pbc="T T T"
83
- Li 5.38433333 6.57200000 6.57200000 0.00000000 0.00000000 -0.74413473 0.00000002 0.00000003
84
- Li 7.75966667 6.57200000 6.57200000 0.00000000 0.00000000 0.74413473 0.00000002 0.00000003
85
- 2
86
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-1.1040845169291766 free_energy=-1.1040845169291766 dipole="-4.725316731953698e-16 -9.268294660927581e-07 -1.8531628274900135e-06" magmom=-7.005936963114594e-17 pbc="T T T"
87
- Li 5.48925000 6.57200000 6.57200000 0.00000000 0.00000000 -1.48396845 -0.00000002 -0.00000005
88
- Li 7.65475000 6.57200000 6.57200000 0.00000000 0.00000000 1.48396845 -0.00000002 -0.00000005
89
- 2
90
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.6887430177179096 free_energy=-0.6887430177179096 dipole="2.412207816789624e-15 -8.501419268446813e-07 -1.6976626882578491e-06" magmom=-1.5584982303438093e-16 pbc="T T T"
91
- Li 5.59416667 6.57200000 6.57200000 0.00000000 0.00000000 -2.52818805 -0.00000001 -0.00000003
92
- Li 7.54983333 6.57200000 6.57200000 0.00000000 0.00000000 2.52818805 -0.00000001 -0.00000003
93
- 2
94
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.020429802869862998 free_energy=-0.020429802869862998 dipole="3.8770939471883555e-15 -7.388195234496302e-07 -1.478751574069518e-06" magmom=-3.2497742075242365e-16 pbc="T T T"
95
- Li 5.69908333 6.57200000 6.57200000 0.00000000 -0.00000000 -3.89072207 0.00000000 0.00000001
96
- Li 7.44491667 6.57200000 6.57200000 0.00000000 -0.00000000 3.89072207 0.00000000 0.00000001
97
- 2
98
- Lattice="13.144000000000002 0.0 0.0 0.0 13.145000000000001 0.0 0.0 0.0 13.146000000000003" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=0.9613541211295941 free_energy=0.9613541211295941 dipole="3.0339890805629027e-16 -6.250967499572623e-07 -1.248555117224722e-06" magmom=1.1585292656071374e-16 pbc="T T T"
99
- Li 5.80400000 6.57200000 6.57200000 0.00000000 0.00000000 -5.50365725 -0.00000000 -0.00000001
100
- Li 7.34000000 6.57200000 6.57200000 0.00000000 0.00000000 5.50365725 -0.00000000 -0.00000001
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/MgMg_FM/traj.extxyz DELETED
@@ -1,120 +0,0 @@
1
- 2
2
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23609281596118392 free_energy=-0.23609281596118392 dipole="5.535178327150326e-15 2.252607928296994e-05 -1.776252088734406e-05" magmom=-2.39268218574477e-06 pbc="T T T"
3
- Mg 3.89050000 7.78100000 7.78100000 2.00000000 0.00000101
4
- Mg 11.67150000 7.78100000 7.78100000 2.00000000 0.00000101
5
- 2
6
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2361648340112549 free_energy=-0.2361648340112549 dipole="-6.821056692390716e-15 -4.264446423582962e-09 -8.877682665576727e-09" magmom=-2.3173762825570854e-09 pbc="T T T"
7
- Mg 3.99548276 7.78100000 7.78100000 0.00000101 0.00000000
8
- Mg 11.56651724 7.78100000 7.78100000 0.00000101 0.00000000
9
- 2
10
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23638386920276555 free_energy=-0.23638386920276555 dipole="-9.007930159063347e-15 -7.98563427194246e-09 -1.5827736032008663e-08" magmom=2.5591332630689384e-13 pbc="T T T"
11
- Mg 4.10046552 7.78100000 7.78100000 0.00000000 0.00000000
12
- Mg 11.46153448 7.78100000 7.78100000 0.00000000 0.00000000
13
- 2
14
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23676145988182198 free_energy=-0.23676145988182198 dipole="-5.04129646550857e-15 -7.191460165840774e-09 -1.5019571954206405e-08" magmom=7.210485929687388e-15 pbc="T T T"
15
- Mg 4.20544828 7.78100000 7.78100000 0.00000000 0.00000000
16
- Mg 11.35655172 7.78100000 7.78100000 0.00000000 0.00000000
17
- 2
18
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23731822795731014 free_energy=-0.23731822795731014 dipole="-1.9913508852202186e-14 -6.070008877887522e-09 -1.3490277843083685e-08" magmom=6.3527993231481115e-15 pbc="T T T"
19
- Mg 4.31043103 7.78100000 7.78100000 0.00000000 0.00000000
20
- Mg 11.25156897 7.78100000 7.78100000 0.00000000 0.00000000
21
- 2
22
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.23808562926127178 free_energy=-0.23808562926127178 dipole="1.8423327428873144e-16 -7.111741318257133e-09 -1.4060322466485641e-08" magmom=4.930424174635757e-15 pbc="T T T"
23
- Mg 4.41541379 7.78100000 7.78100000 0.00000000 0.00000000
24
- Mg 11.14658621 7.78100000 7.78100000 0.00000000 0.00000000
25
- 2
26
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2391137032660732 free_energy=-0.2391137032660732 dipole="4.438651406077059e-15 -6.863076600466324e-09 -1.3764011437387088e-08" magmom=-4.086376216045121e-15 pbc="T T T"
27
- Mg 4.52039655 7.78100000 7.78100000 0.00000000 -0.00000000
28
- Mg 11.04160345 7.78100000 7.78100000 0.00000000 -0.00000000
29
- 2
30
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24047341984819334 free_energy=-0.24047341984819334 dipole="8.179243123751083e-15 -6.856966361709442e-09 -1.3643284728459624e-08" magmom=7.603694316052691e-15 pbc="T T T"
31
- Mg 4.62537931 7.78100000 7.78100000 -0.00000000 0.00000000
32
- Mg 10.93662069 7.78100000 7.78100000 -0.00000000 0.00000000
33
- 2
34
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24226891364042905 free_energy=-0.24226891364042905 dipole="-7.014332614211986e-16 -6.760987768733497e-09 -1.3487189003442978e-08" magmom=3.5375239706057016e-15 pbc="T T T"
35
- Mg 4.73036207 7.78100000 7.78100000 0.00000000 0.00000000
36
- Mg 10.83163793 7.78100000 7.78100000 0.00000000 0.00000000
37
- 2
38
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24464974268408274 free_energy=-0.24464974268408274 dipole="-2.445653601640056e-15 -6.70713326745282e-09 -1.3301830826242516e-08" magmom=1.4986886383538638e-15 pbc="T T T"
39
- Mg 4.83534483 7.78100000 7.78100000 0.00000000 0.00000000
40
- Mg 10.72665517 7.78100000 7.78100000 0.00000000 0.00000000
41
- 2
42
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.24782550135911144 free_energy=-0.24782550135911144 dipole="3.882728116673385e-15 -6.551075407288938e-09 -1.2989685592946581e-08" magmom=-8.916824432898019e-16 pbc="T T T"
43
- Mg 4.94032759 7.78100000 7.78100000 0.00000000 -0.00000000
44
- Mg 10.62167241 7.78100000 7.78100000 0.00000000 -0.00000000
45
- 2
46
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2520793335626322 free_energy=-0.2520793335626322 dipole="1.6871420943787537e-14 -6.386700183887831e-09 -1.263069913998128e-08" magmom=-6.1742408288524635e-15 pbc="T T T"
47
- Mg 5.04531034 7.78100000 7.78100000 -0.00000000 -0.00000000
48
- Mg 10.51668966 7.78100000 7.78100000 -0.00000000 -0.00000000
49
- 2
50
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.25777287244613467 free_energy=-0.25777287244613467 dipole="1.1349872491659929e-14 -6.2044818839421995e-09 -1.2206887678014188e-08" magmom=-6.258418043871503e-15 pbc="T T T"
51
- Mg 5.15029310 7.78100000 7.78100000 -0.00000000 -0.00000000
52
- Mg 10.41170690 7.78100000 7.78100000 -0.00000000 -0.00000000
53
- 2
54
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.26533383978763947 free_energy=-0.26533383978763947 dipole="9.99523148631326e-15 -5.855258925229148e-09 -1.1632615796055348e-08" magmom=-2.588716393627702e-15 pbc="T T T"
55
- Mg 5.25527586 7.78100000 7.78100000 -0.00000000 -0.00000000
56
- Mg 10.30672414 7.78100000 7.78100000 -0.00000000 -0.00000000
57
- 2
58
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.27521361638976505 free_energy=-0.27521361638976505 dipole="1.1171392826742881e-14 -5.558487020919875e-09 -1.0950503784706176e-08" magmom=5.802451667898224e-15 pbc="T T T"
59
- Mg 5.36025862 7.78100000 7.78100000 -0.00000000 0.00000000
60
- Mg 10.20174138 7.78100000 7.78100000 -0.00000000 0.00000000
61
- 2
62
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.28780132499226374 free_energy=-0.28780132499226374 dipole="1.3815924304929918e-14 -5.205801831544791e-09 -1.0334972492906237e-08" magmom=7.366268252790503e-16 pbc="T T T"
63
- Mg 5.46524138 7.78100000 7.78100000 0.00000000 0.00000000
64
- Mg 10.09675862 7.78100000 7.78100000 0.00000000 0.00000000
65
- 2
66
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.30327386830689224 free_energy=-0.30327386830689224 dipole="1.7403404495447187e-14 -4.865724998458405e-09 -9.483775690350628e-09" magmom=3.2048139262133266e-15 pbc="T T T"
67
- Mg 5.57022414 7.78100000 7.78100000 0.00000000 0.00000000
68
- Mg 9.99177586 7.78100000 7.78100000 0.00000000 0.00000000
69
- 2
70
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.32134802918304556 free_energy=-0.32134802918304556 dipole="8.448582227238156e-15 -4.514871299379627e-09 -8.650851367832536e-09" magmom=-6.804833648625934e-15 pbc="T T T"
71
- Mg 5.67520690 7.78100000 7.78100000 0.00000000 -0.00000000
72
- Mg 9.88679310 7.78100000 7.78100000 0.00000000 -0.00000000
73
- 2
74
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.34087872873147634 free_energy=-0.34087872873147634 dipole="-3.4433044958572983e-15 -3.97502552775282e-09 -7.752986965483225e-09" magmom=-7.282671551756506e-15 pbc="T T T"
75
- Mg 5.78018966 7.78100000 7.78100000 -0.00000000 -0.00000000
76
- Mg 9.78181034 7.78100000 7.78100000 -0.00000000 -0.00000000
77
- 2
78
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.35921108847545247 free_energy=-0.35921108847545247 dipole="8.592982920845038e-15 -3.6100214378355526e-09 -7.144584702436081e-09" magmom=-5.015975143017238e-15 pbc="T T T"
79
- Mg 5.88517241 7.78100000 7.78100000 -0.00000000 -0.00000000
80
- Mg 9.67682759 7.78100000 7.78100000 -0.00000000 -0.00000000
81
- 2
82
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.37114393594945394 free_energy=-0.37114393594945394 dipole="1.890308901763353e-15 -3.391495339477148e-09 -6.6864525924374655e-09" magmom=-1.7234105615566496e-15 pbc="T T T"
83
- Mg 5.99015517 7.78100000 7.78100000 -0.00000000 0.00000000
84
- Mg 9.57184483 7.78100000 7.78100000 -0.00000000 0.00000000
85
- 2
86
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.3672809573083227 free_energy=-0.3672809573083227 dipole="-1.428154612130161e-14 -3.3521896690092495e-09 -6.6700589257582216e-09" magmom=1.0333422512287198e-15 pbc="T T T"
87
- Mg 6.09513793 7.78100000 7.78100000 0.00000000 0.00000000
88
- Mg 9.46686207 7.78100000 7.78100000 0.00000000 0.00000000
89
- 2
90
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.33141741098833816 free_energy=-0.33141741098833816 dipole="-5.622888026827316e-15 -3.744876981697269e-09 -7.456061836360045e-09" magmom=-6.831375783690975e-16 pbc="T T T"
91
- Mg 6.20012069 7.78100000 7.78100000 0.00000000 -0.00000000
92
- Mg 9.36187931 7.78100000 7.78100000 0.00000000 -0.00000000
93
- 2
94
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.2364380854059054 free_energy=-0.2364380854059054 dipole="-1.5011419976786487e-14 -4.4339795828369506e-09 -8.840019102847853e-09" magmom=-7.785505402532268e-15 pbc="T T T"
95
- Mg 6.30510345 7.78100000 7.78100000 -0.00000000 -0.00000000
96
- Mg 9.25689655 7.78100000 7.78100000 -0.00000000 -0.00000000
97
- 2
98
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.03799254895613023 free_energy=-0.03799254895613023 dipole="-1.6939465220408245e-14 -5.299305228766648e-09 -1.0569611468231065e-08" magmom=4.716591497703906e-16 pbc="T T T"
99
- Mg 6.41008621 7.78100000 7.78100000 -0.00000000 -0.00000000
100
- Mg 9.15191379 7.78100000 7.78100000 -0.00000000 -0.00000000
101
- 2
102
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.33484394055907185 free_energy=0.33484394055907185 dipole="-8.813351762965792e-15 -6.427948447401038e-09 -1.2825714866706048e-08" magmom=5.850819785540067e-15 pbc="T T T"
103
- Mg 6.51506897 7.78100000 7.78100000 -0.00000000 0.00000000
104
- Mg 9.04693103 7.78100000 7.78100000 -0.00000000 0.00000000
105
- 2
106
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.9922105975596749 free_energy=0.9922105975596749 dipole="-1.3250404421422214e-14 -7.682781077439775e-09 -1.5334035924082712e-08" magmom=1.1769523453421656e-14 pbc="T T T"
107
- Mg 6.62005172 7.78100000 7.78100000 0.00000000 0.00000000
108
- Mg 8.94194828 7.78100000 7.78100000 0.00000000 0.00000000
109
- 2
110
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=2.0973137490607994 free_energy=2.0973137490607994 dipole="4.691318968395567e-15 -8.814647882474281e-09 -1.7594256009494942e-08" magmom=-4.552455094963124e-15 pbc="T T T"
111
- Mg 6.72503448 7.78100000 7.78100000 0.00000000 -0.00000000
112
- Mg 8.83696552 7.78100000 7.78100000 0.00000000 -0.00000000
113
- 2
114
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=3.8752407132562046 free_energy=3.8752407132562046 dipole="-2.470996939517398e-15 -9.332784163018774e-09 -1.8631139251279617e-08" magmom=3.059407567280258e-15 pbc="T T T"
115
- Mg 6.83001724 7.78100000 7.78100000 -0.00000000 0.00000000
116
- Mg 8.73198276 7.78100000 7.78100000 -0.00000000 0.00000000
117
- 2
118
- Lattice="15.562 0.0 0.0 0.0 15.562999999999999 0.0 0.0 0.0 15.564" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=6.15859175948268 free_energy=6.15859175948268 dipole="-1.0030314633887298e-14 1.3143556796796832e-07 -1.2755122577880774e-08" magmom=-1.999998170482648 pbc="T T T"
119
- Mg 6.93500000 7.78100000 7.78100000 0.00000000 -0.14280615
120
- Mg 8.62700000 7.78100000 7.78100000 0.00000000 -0.14280615
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/NN_AFM/traj.extxyz DELETED
@@ -1,84 +0,0 @@
1
- 2
2
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.316284408244081 free_energy=-6.316284408244081 dipole="-2.1037015289938734e-14 -1.6500916286697192e-07 -3.252015564498e-07" magmom=-5.736729978272379e-15 pbc="T T T"
3
- N 2.57300000 5.14600000 5.14600000 3.00000000 1.05015153
4
- N 7.71900000 5.14600000 5.14600000 -3.00000000 -1.05015153
5
- 2
6
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.316435380677235 free_energy=-6.316435380677235 dipole="1.7006227897830688e-14 -9.096848639713586e-08 -1.916886208607105e-07" magmom=1.2936779857081957e-15 pbc="T T T"
7
- N 2.68035000 5.14600000 5.14600000 3.00000000 1.04756181
8
- N 7.61165000 5.14600000 5.14600000 -3.00000000 -1.04756181
9
- 2
10
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.316852809699521 free_energy=-6.316852809699521 dipole="1.7616586447605352e-14 -8.388132681587099e-08 -1.7919786519109434e-07" magmom=3.2881172752552115e-15 pbc="T T T"
11
- N 2.78770000 5.14600000 5.14600000 3.00000000 1.04753988
12
- N 7.50430000 5.14600000 5.14600000 -3.00000000 -1.04753988
13
- 2
14
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.317654376123368 free_energy=-6.317654376123368 dipole="1.7702332971569298e-14 -8.57828943671293e-08 -1.8521618929197232e-07" magmom=-4.007559968766872e-15 pbc="T T T"
15
- N 2.89505000 5.14600000 5.14600000 3.00000000 1.04749992
16
- N 7.39695000 5.14600000 5.14600000 -3.00000000 -1.04749992
17
- 2
18
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.319040353618929 free_energy=-6.319040353618929 dipole="1.976619964662983e-14 -8.548431104798453e-08 -1.8388743211218715e-07" magmom=6.316359140799097e-15 pbc="T T T"
19
- N 3.00240000 5.14600000 5.14600000 3.00000000 1.04741380
20
- N 7.28960000 5.14600000 5.14600000 -3.00000000 -1.04741380
21
- 2
22
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.321321097511821 free_energy=-6.321321097511821 dipole="1.0297515029322493e-14 -8.188836681004186e-08 -1.7794579308364592e-07" magmom=5.5014194753405665e-15 pbc="T T T"
23
- N 3.10975000 5.14600000 5.14600000 3.00000000 1.04724671
24
- N 7.18225000 5.14600000 5.14600000 -3.00000000 -1.04724671
25
- 2
26
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.325071725689788 free_energy=-6.325071725689788 dipole="-9.976100021207126e-16 -8.375701211817038e-08 -1.853228211625722e-07" magmom=2.799198003473756e-15 pbc="T T T"
27
- N 3.21710000 5.14600000 5.14600000 3.00000000 1.04691903
28
- N 7.07490000 5.14600000 5.14600000 -3.00000000 -1.04691903
29
- 2
30
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.3312242113403165 free_energy=-6.3312242113403165 dipole="-2.6429620006877557e-14 -9.421486655639636e-08 -1.9765028077920663e-07" magmom=1.1632716195946895e-15 pbc="T T T"
31
- N 3.32445000 5.14600000 5.14600000 3.00000000 1.04628077
32
- N 6.96755000 5.14600000 5.14600000 -3.00000000 -1.04628077
33
- 2
34
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.34160999898131 free_energy=-6.34160999898131 dipole="-1.8281398027772444e-14 -7.531914935003159e-08 -1.660018275456992e-07" magmom=-1.2422725357070086e-15 pbc="T T T"
35
- N 3.43180000 5.14600000 5.14600000 3.00000000 1.04506345
36
- N 6.86020000 5.14600000 5.14600000 -3.00000000 -1.04506345
37
- 2
38
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.35935621527896 free_energy=-6.35935621527896 dipole="-2.839485268732873e-14 -9.439182372466933e-08 -2.0548061615109611e-07" magmom=8.236727692693339e-15 pbc="T T T"
39
- N 3.53915000 5.14600000 5.14600000 3.00000000 1.04269942
40
- N 6.75285000 5.14600000 5.14600000 -3.00000000 -1.04269942
41
- 2
42
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.390827299378625 free_energy=-6.390827299378625 dipole="1.0685500938542798e-14 -9.135168853065499e-08 -1.9158648985415293e-07" magmom=2.162305317440367e-15 pbc="T T T"
43
- N 3.64650000 5.14600000 5.14600000 3.00000000 1.03809832
44
- N 6.64550000 5.14600000 5.14600000 -3.00000000 -1.03809832
45
- 2
46
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.4485900105118334 free_energy=-6.4485900105118334 dipole="3.7739724853683125e-15 -8.757190058131377e-08 -1.826920394408865e-07" magmom=-9.900535327157607e-16 pbc="T T T"
47
- N 3.75385000 5.14600000 5.14600000 3.00000000 1.02897722
48
- N 6.53815000 5.14600000 5.14600000 -3.00000000 -1.02897722
49
- 2
50
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.558306889523736 free_energy=-6.558306889523736 dipole="4.19086020779408e-15 -4.914109608398065e-08 -1.1202194841105898e-07" magmom=-3.1039849429438205e-15 pbc="T T T"
51
- N 3.86120000 5.14600000 5.14600000 3.00000000 1.01019110
52
- N 6.43080000 5.14600000 5.14600000 -3.00000000 -1.01019110
53
- 2
54
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.773917838670094 free_energy=-6.773917838670094 dipole="-5.25317254694398e-15 -6.20998396444308e-08 -1.3653124697934702e-07" magmom=-5.129993279554635e-15 pbc="T T T"
55
- N 3.96855000 5.14600000 5.14600000 3.00000000 0.97199256
56
- N 6.32345000 5.14600000 5.14600000 -3.00000000 -0.97199256
57
- 2
58
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.20734870274472 free_energy=-7.20734870274472 dipole="-1.1574203716186746e-14 -1.6631147366675142e-08 -4.334899472334734e-08" magmom=1.0703700335215939e-15 pbc="T T T"
59
- N 4.07590000 5.14600000 5.14600000 3.00000000 0.89440001
60
- N 6.21610000 5.14600000 5.14600000 -3.00000000 -0.89440001
61
- 2
62
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.049747512013619 free_energy=-8.049747512013619 dipole="4.901713574537412e-15 3.7302090543454533e-08 5.927329771226087e-08" magmom=1.6196306780327017e-15 pbc="T T T"
63
- N 4.18325000 5.14600000 5.14600000 3.00000000 0.76143360
64
- N 6.10875000 5.14600000 5.14600000 -3.00000000 -0.76143360
65
- 2
66
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-9.543902015656066 free_energy=-9.543902015656066 dipole="5.714646459884581e-13 -5.12198842827414e-08 -9.362123570702824e-08" magmom=-5.206971982430345e-16 pbc="T T T"
67
- N 4.29060000 5.14600000 5.14600000 3.00000000 0.56878302
68
- N 6.00140000 5.14600000 5.14600000 -3.00000000 -0.56878302
69
- 2
70
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-12.16162663097239 free_energy=-12.16162663097239 dipole="-1.8426908096974255e-07 -1.597269378450199e-07 -3.185416964139401e-07" magmom=2.7261947962877044e-15 pbc="T T T"
71
- N 4.39795000 5.14600000 5.14600000 3.00000000 0.00139203
72
- N 5.89405000 5.14600000 5.14600000 -3.00000000 -0.00139203
73
- 2
74
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-15.388008275053586 free_energy=-15.388008275053586 dipole="2.971644707656927e-06 -1.67781779929131e-07 -3.341140343125471e-07" magmom=-7.731227423680462e-14 pbc="T T T"
75
- N 4.50530000 5.14600000 5.14600000 3.00000000 0.00007642
76
- N 5.78670000 5.14600000 5.14600000 -3.00000000 -0.00007640
77
- 2
78
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-16.80979944627373 free_energy=-16.80979944627373 dipole="1.0608881280986787e-08 -1.4712103385470622e-07 -2.9273071106366447e-07" magmom=1.3648672784756207e-13 pbc="T T T"
79
- N 4.61265000 5.14600000 5.14600000 3.00000000 0.00000073
80
- N 5.67935000 5.14600000 5.14600000 -3.00000000 -0.00000073
81
- 2
82
- Lattice="10.292 0.0 0.0 0.0 10.293 0.0 0.0 0.0 10.294" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.357894072338802 free_energy=-8.357894072338802 dipole="-1.0522762371153385e-10 -2.0934857781226127e-07 -4.190037522246207e-07" magmom=-8.779969024531038e-15 pbc="T T T"
83
- N 4.72000000 5.14600000 5.14600000 3.00000000 0.00000057
84
- N 5.57200000 5.14600000 5.14600000 -3.00000000 -0.00000057
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/NaNa_AFM/traj.extxyz DELETED
@@ -1,112 +0,0 @@
1
- 2
2
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.4888106303706702 free_energy=-0.4888106303706702 dipole="8.882331089517713e-14 -4.4565671818816963e-07 -8.016222101923994e-07" magmom=7.7479272197533e-15 pbc="T T T"
3
- Na 3.87500000 7.75000000 7.75000000 1.00000000 0.11324637
4
- Na 11.62500000 7.75000000 7.75000000 -1.00000000 -0.11324637
5
- 2
6
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.48916587298617914 free_energy=-0.48916587298617914 dipole="-4.74309624968242e-13 -2.6084942230083485e-07 -5.244970513795344e-07" magmom=6.111921984115528e-16 pbc="T T T"
7
- Na 3.98162963 7.75000000 7.75000000 1.00000000 0.11316814
8
- Na 11.51837037 7.75000000 7.75000000 -1.00000000 -0.11316814
9
- 2
10
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.4901254038641464 free_energy=-0.4901254038641464 dipole="-2.825247726810765e-11 9.392725949387072e-07 -1.4532376864160427e-06" magmom=-9.899765992983447e-16 pbc="T T T"
11
- Na 4.08825926 7.75000000 7.75000000 1.00000000 0.11302557
12
- Na 11.41174074 7.75000000 7.75000000 -1.00000000 -0.11302557
13
- 2
14
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.49187669630609454 free_energy=-0.49187669630609454 dipole="4.441165670518988e-11 -3.544083203934065e-07 -5.009016822889988e-07" magmom=-7.893136590503682e-15 pbc="T T T"
15
- Na 4.19488889 7.75000000 7.75000000 1.00000000 0.11277070
16
- Na 11.30511111 7.75000000 7.75000000 -1.00000000 -0.11277070
17
- 2
18
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.49465685168909396 free_energy=-0.49465685168909396 dipole="7.616524965486298e-11 -7.317578510823366e-07 -3.0922498006325044e-08" magmom=3.484620248942088e-15 pbc="T T T"
19
- Na 4.30151852 7.75000000 7.75000000 1.00000000 0.11235210
20
- Na 11.19848148 7.75000000 7.75000000 -1.00000000 -0.11235210
21
- 2
22
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.49886012337071006 free_energy=-0.49886012337071006 dipole="4.831187996478494e-12 -5.989976075314612e-07 -2.764649590126544e-07" magmom=-3.1630631454536005e-15 pbc="T T T"
23
- Na 4.40814815 7.75000000 7.75000000 1.00000000 0.11171960
24
- Na 11.09185185 7.75000000 7.75000000 -1.00000000 -0.11171960
25
- 2
26
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5049967273275117 free_energy=-0.5049967273275117 dipole="-1.854151853655221e-13 -3.761791352516051e-07 -4.29832152220405e-07" magmom=-1.8190173632803035e-15 pbc="T T T"
27
- Na 4.51477778 7.75000000 7.75000000 1.00000000 0.11073319
28
- Na 10.98522222 7.75000000 7.75000000 -1.00000000 -0.11073319
29
- 2
30
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5137656157857964 free_energy=-0.5137656157857964 dipole="1.0495121440557384e-12 -2.694662718184084e-07 -4.934613256466287e-07" magmom=-5.7139982860942515e-15 pbc="T T T"
31
- Na 4.62140741 7.75000000 7.75000000 1.00000000 0.10934857
32
- Na 10.87859259 7.75000000 7.75000000 -1.00000000 -0.10934857
33
- 2
34
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5260076430413358 free_energy=-0.5260076430413358 dipole="1.199653133978826e-12 -2.436149528760818e-07 -4.6511882667370634e-07" magmom=-2.1430693388235028e-15 pbc="T T T"
35
- Na 4.72803704 7.75000000 7.75000000 1.00000000 0.10739532
36
- Na 10.77196296 7.75000000 7.75000000 -1.00000000 -0.10739532
37
- 2
38
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5426905346206327 free_energy=-0.5426905346206327 dipole="3.154366576163851e-14 -2.7202772168438094e-07 -5.404002179839456e-07" magmom=-6.473821433826087e-15 pbc="T T T"
39
- Na 4.83466667 7.75000000 7.75000000 1.00000000 0.10462070
40
- Na 10.66533333 7.75000000 7.75000000 -1.00000000 -0.10462070
41
- 2
42
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5648575799851272 free_energy=-0.5648575799851272 dipole="8.791598109612556e-15 -2.6937355586721707e-07 -5.527403650284198e-07" magmom=-3.2235861843245646e-15 pbc="T T T"
43
- Na 4.94129630 7.75000000 7.75000000 1.00000000 0.10109609
44
- Na 10.55870370 7.75000000 7.75000000 -1.00000000 -0.10109609
45
- 2
46
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5935620007328795 free_energy=-0.5935620007328795 dipole="-3.0298599165257027e-14 -2.7300877215559437e-07 -5.353582497041569e-07" magmom=7.54766078289704e-15 pbc="T T T"
47
- Na 5.04792593 7.75000000 7.75000000 1.00000000 0.09672462
48
- Na 10.45207407 7.75000000 7.75000000 -1.00000000 -0.09672462
49
- 2
50
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6300134659817479 free_energy=-0.6300134659817479 dipole="-1.9278918791551833e-14 -2.8199216641396784e-07 -5.604598036622048e-07" magmom=-1.5123727260237656e-15 pbc="T T T"
51
- Na 5.15455556 7.75000000 7.75000000 1.00000000 0.08954478
52
- Na 10.34544444 7.75000000 7.75000000 -1.00000000 -0.08954478
53
- 2
54
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.6750012887101381 free_energy=-0.6750012887101381 dipole="-9.794089534036129e-15 -2.651154164118831e-07 -5.212237406184888e-07" magmom=-6.939908633313178e-15 pbc="T T T"
55
- Na 5.26118519 7.75000000 7.75000000 1.00000000 0.08192953
56
- Na 10.23881481 7.75000000 7.75000000 -1.00000000 -0.08192953
57
- 2
58
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7292560371485175 free_energy=-0.7292560371485175 dipole="-8.483646678398378e-17 -2.948252153630347e-07 -6.016165879278689e-07" magmom=7.306361550179049e-15 pbc="T T T"
59
- Na 5.36781481 7.75000000 7.75000000 1.00000000 0.07248803
60
- Na 10.13218519 7.75000000 7.75000000 -1.00000000 -0.07248803
61
- 2
62
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.7931007932944741 free_energy=-0.7931007932944741 dipole="4.543887583098159e-14 -3.200424420744318e-07 -5.980635930212991e-07" magmom=3.4633960464803797e-16 pbc="T T T"
63
- Na 5.47444444 7.75000000 7.75000000 1.00000000 0.06045090
64
- Na 10.02555556 7.75000000 7.75000000 -1.00000000 -0.06045090
65
- 2
66
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8663502541344785 free_energy=-0.8663502541344785 dipole="-8.055990480177161e-14 -3.201341071854488e-07 -6.345557702095693e-07" magmom=-1.3178321856634648e-14 pbc="T T T"
67
- Na 5.58107407 7.75000000 7.75000000 1.00000000 0.04469520
68
- Na 9.91892593 7.75000000 7.75000000 -1.00000000 -0.04469520
69
- 2
70
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.9480668170015264 free_energy=-0.9480668170015264 dipole="4.582646728056041e-16 -3.3147870047655397e-07 -6.41752055204479e-07" magmom=-4.32851773435454e-15 pbc="T T T"
71
- Na 5.68770370 7.75000000 7.75000000 1.00000000 0.01658077
72
- Na 9.81229630 7.75000000 7.75000000 -1.00000000 -0.01658077
73
- 2
74
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.0332651332899607 free_energy=-1.0332651332899607 dipole="-5.179258896563373e-13 -3.0524964131875886e-07 -6.324667814182675e-07" magmom=-1.51470066848295e-15 pbc="T T T"
75
- Na 5.79433333 7.75000000 7.75000000 1.00000000 0.00114965
76
- Na 9.70566667 7.75000000 7.75000000 -1.00000000 -0.00114965
77
- 2
78
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.113512880366007 free_energy=-1.113512880366007 dipole="-4.367839743897542e-15 -2.9061647098979114e-07 -5.719326149143095e-07" magmom=-6.12266780547702e-15 pbc="T T T"
79
- Na 5.90096296 7.75000000 7.75000000 1.00000000 0.00005072
80
- Na 9.59903704 7.75000000 7.75000000 -1.00000000 -0.00005072
81
- 2
82
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1824490548855628 free_energy=-1.1824490548855628 dipole="-1.9045937205481792e-15 -2.6760798956930303e-07 -5.461994693632563e-07" magmom=-7.980025562905617e-16 pbc="T T T"
83
- Na 6.00759259 7.75000000 7.75000000 1.00000000 0.00000047
84
- Na 9.49240741 7.75000000 7.75000000 -1.00000000 -0.00000047
85
- 2
86
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2310416843016436 free_energy=-1.2310416843016436 dipole="-5.465366415846284e-15 -2.4004551591517486e-07 -4.785582220065769e-07" magmom=2.929465232662049e-15 pbc="T T T"
87
- Na 6.11422222 7.75000000 7.75000000 1.00000000 -0.00000002
88
- Na 9.38577778 7.75000000 7.75000000 -1.00000000 0.00000002
89
- 2
90
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.2467320617307576 free_energy=-1.2467320617307576 dipole="4.230901323945163e-14 -2.0920797959782871e-07 -4.390028795648952e-07" magmom=9.886389593720356e-16 pbc="T T T"
91
- Na 6.22085185 7.75000000 7.75000000 -1.00000000 -0.00002958
92
- Na 9.27914815 7.75000000 7.75000000 1.00000000 0.00002958
93
- 2
94
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.212468811528705 free_energy=-1.212468811528705 dipole="-1.2716063843786242e-14 -1.980431117289339e-07 -3.955074418244728e-07" magmom=4.045770993806715e-15 pbc="T T T"
95
- Na 6.32748148 7.75000000 7.75000000 -1.00000000 0.00000019
96
- Na 9.17251852 7.75000000 7.75000000 1.00000000 -0.00000019
97
- 2
98
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.1058608775701928 free_energy=-1.1058608775701928 dipole="-1.2017125861551748e-14 -1.9166836371636884e-07 -3.7788832861007964e-07" magmom=-7.814119953139253e-15 pbc="T T T"
99
- Na 6.43411111 7.75000000 7.75000000 1.00000000 -0.00007983
100
- Na 9.06588889 7.75000000 7.75000000 -1.00000000 0.00007983
101
- 2
102
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.8981644564147473 free_energy=-0.8981644564147473 dipole="-6.944999248623826e-14 -1.5832228521848752e-07 -2.902502489726918e-07" magmom=4.1056000617872964e-15 pbc="T T T"
103
- Na 6.54074074 7.75000000 7.75000000 -1.00000000 -0.00008731
104
- Na 8.95925926 7.75000000 7.75000000 1.00000000 0.00008731
105
- 2
106
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.5511232983961727 free_energy=-0.5511232983961727 dipole="7.964057874054144e-14 -1.4274673955777734e-07 -2.8746419077603704e-07" magmom=3.276694551925959e-15 pbc="T T T"
107
- Na 6.64737037 7.75000000 7.75000000 -1.00000000 -0.00000094
108
- Na 8.85262963 7.75000000 7.75000000 1.00000000 0.00000094
109
- 2
110
- Lattice="15.5 0.0 0.0 0.0 15.501 0.0 0.0 0.0 15.502" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-0.003115889856241438 free_energy=-0.003115889856241438 dipole="-2.854608150879808e-14 -1.2426868917210494e-07 -2.447968306688891e-07" magmom=-2.039435518727498e-15 pbc="T T T"
111
- Na 6.75400000 7.75000000 7.75000000 -1.00000000 -0.00000003
112
- Na 8.74600000 7.75000000 7.75000000 1.00000000 0.00000003
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/NeNe_AFM/traj.extxyz DELETED
@@ -1,84 +0,0 @@
1
- 2
2
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.03027784284217748 free_energy=0.03027784284217748 dipole="6.148744584940707e-15 -1.0561063841692569e-07 -2.083346159259048e-07" magmom=3.447666950534345e-15 pbc="T T T"
3
- Ne 2.44900000 4.89800000 4.89800000 0.00000000 0.00000000
4
- Ne 7.34700000 4.89800000 4.89800000 0.00000000 0.00000000
5
- 2
6
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.030234546986299154 free_energy=0.030234546986299154 dipole="2.8583462641727775e-15 -1.4451692243570459e-08 -2.9538843195607496e-08" magmom=-2.0753461721400214e-14 pbc="T T T"
7
- Ne 2.55767500 4.89800000 4.89800000 -0.00000000 -0.00000000
8
- Ne 7.23832500 4.89800000 4.89800000 -0.00000000 -0.00000000
9
- 2
10
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.03009136946091813 free_energy=0.03009136946091813 dipole="-1.6490279492940346e-15 -1.55081581509453e-08 -3.3060282128115444e-08" magmom=8.403060825285662e-16 pbc="T T T"
11
- Ne 2.66635000 4.89800000 4.89800000 -0.00000000 -0.00000000
12
- Ne 7.12965000 4.89800000 4.89800000 -0.00000000 -0.00000000
13
- 2
14
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.029820475404359236 free_energy=0.029820475404359236 dipole="-2.28086141378492e-15 -1.656925361164623e-08 -3.391501827346352e-08" magmom=2.9321390770957357e-15 pbc="T T T"
15
- Ne 2.77502500 4.89800000 4.89800000 0.00000000 0.00000000
16
- Ne 7.02097500 4.89800000 4.89800000 0.00000000 0.00000000
17
- 2
18
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.029348191776849924 free_energy=0.029348191776849924 dipole="-3.904005524424632e-15 -1.6704502213664147e-08 -3.4357546493963995e-08" magmom=-5.086405784573109e-16 pbc="T T T"
19
- Ne 2.88370000 4.89800000 4.89800000 -0.00000000 -0.00000000
20
- Ne 6.91230000 4.89800000 4.89800000 -0.00000000 -0.00000000
21
- 2
22
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.028613368761458105 free_energy=0.028613368761458105 dipole="6.906889021025153e-16 -1.58682693770309e-08 -3.328936644257101e-08" magmom=1.0185764527471015e-14 pbc="T T T"
23
- Ne 2.99237500 4.89800000 4.89800000 0.00000000 0.00000000
24
- Ne 6.80362500 4.89800000 4.89800000 0.00000000 0.00000000
25
- 2
26
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.02759633879214286 free_energy=0.02759633879214286 dipole="-1.4997312726017633e-14 -1.6452013439260988e-08 -3.380460276609733e-08" magmom=2.48050050155382e-15 pbc="T T T"
27
- Ne 3.10105000 4.89800000 4.89800000 0.00000000 0.00000000
28
- Ne 6.69495000 4.89800000 4.89800000 0.00000000 0.00000000
29
- 2
30
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.02634948688332858 free_energy=0.02634948688332858 dipole="-1.9247124857285178e-15 -1.6620591742537347e-08 -3.431962162333793e-08" magmom=-7.57719576229632e-15 pbc="T T T"
31
- Ne 3.20972500 4.89800000 4.89800000 -0.00000000 -0.00000000
32
- Ne 6.58627500 4.89800000 4.89800000 -0.00000000 -0.00000000
33
- 2
34
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.025211245529546494 free_energy=0.025211245529546494 dipole="-1.154725417021455e-14 -1.577671094668213e-08 -3.301614758741421e-08" magmom=-1.2633966382527404e-14 pbc="T T T"
35
- Ne 3.31840000 4.89800000 4.89800000 -0.00000000 -0.00000000
36
- Ne 6.47760000 4.89800000 4.89800000 -0.00000000 -0.00000000
37
- 2
38
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.02558707025924221 free_energy=0.02558707025924221 dipole="-1.0925786346418247e-14 -1.6595723945531593e-08 -3.387926154124318e-08" magmom=-7.54291671732983e-15 pbc="T T T"
39
- Ne 3.42707500 4.89800000 4.89800000 -0.00000000 -0.00000000
40
- Ne 6.36892500 4.89800000 4.89800000 -0.00000000 -0.00000000
41
- 2
42
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.031562249695611985 free_energy=0.031562249695611985 dipole="-9.65653570166258e-15 -1.715383267320022e-08 -3.5102358956588494e-08" magmom=5.171089588422572e-15 pbc="T T T"
43
- Ne 3.53575000 4.89800000 4.89800000 0.00000000 0.00000000
44
- Ne 6.26025000 4.89800000 4.89800000 0.00000000 0.00000000
45
- 2
46
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.05352196600015761 free_energy=0.05352196600015761 dipole="-2.5012994440604773e-15 -1.5461839580434735e-08 -3.133621628409827e-08" magmom=7.195435700407322e-15 pbc="T T T"
47
- Ne 3.64442500 4.89800000 4.89800000 0.00000000 0.00000000
48
- Ne 6.15157500 4.89800000 4.89800000 0.00000000 0.00000000
49
- 2
50
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.1188853876094523 free_energy=0.1188853876094523 dipole="1.0957696109148567e-15 -1.6031897613669005e-08 -3.283177227165176e-08" magmom=3.3325544862098595e-15 pbc="T T T"
51
- Ne 3.75310000 4.89800000 4.89800000 0.00000000 0.00000000
52
- Ne 6.04290000 4.89800000 4.89800000 0.00000000 0.00000000
53
- 2
54
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.29979680495168604 free_energy=0.29979680495168604 dipole="-2.9741959879190007e-15 -1.6271537636091065e-08 -3.3351471088907576e-08" magmom=-1.288151025383248e-14 pbc="T T T"
55
- Ne 3.86177500 4.89800000 4.89800000 -0.00000000 -0.00000000
56
- Ne 5.93422500 4.89800000 4.89800000 -0.00000000 -0.00000000
57
- 2
58
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=0.7889082691041697 free_energy=0.7889082691041697 dipole="1.953323352822667e-15 -1.6914936184254524e-08 -3.394698334634254e-08" magmom=3.907009301899859e-15 pbc="T T T"
59
- Ne 3.97045000 4.89800000 4.89800000 0.00000000 0.00000000
60
- Ne 5.82555000 4.89800000 4.89800000 0.00000000 0.00000000
61
- 2
62
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=2.1014392395927435 free_energy=2.1014392395927435 dipole="-1.8036774337389986e-15 -1.6224209046307705e-08 -3.262085863373318e-08" magmom=-7.709778851517273e-16 pbc="T T T"
63
- Ne 4.07912500 4.89800000 4.89800000 -0.00000000 -0.00000000
64
- Ne 5.71687500 4.89800000 4.89800000 -0.00000000 -0.00000000
65
- 2
66
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=5.598390940720803 free_energy=5.598390940720803 dipole="-2.6497745806573637e-15 -1.6511863289757463e-08 -3.429553512006688e-08" magmom=-6.446808507401799e-15 pbc="T T T"
67
- Ne 4.18780000 4.89800000 4.89800000 -0.00000000 -0.00000000
68
- Ne 5.60820000 4.89800000 4.89800000 -0.00000000 -0.00000000
69
- 2
70
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=14.453971957008317 free_energy=14.453971957008317 dipole="-3.5156003044722644e-15 -3.037161940525803e-08 -6.150820583807053e-08" magmom=-1.441596161217393e-14 pbc="T T T"
71
- Ne 4.29647500 4.89800000 4.89800000 -0.00000000 -0.00000000
72
- Ne 5.49952500 4.89800000 4.89800000 -0.00000000 -0.00000000
73
- 2
74
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=37.12906153998181 free_energy=37.12906153998181 dipole="-1.6139776096803523e-15 -1.128341480287291e-06 -2.2562037724615354e-06" magmom=-2.013551177521284e-15 pbc="T T T"
75
- Ne 4.40515000 4.89800000 4.89800000 -0.00000000 -0.00000000
76
- Ne 5.39085000 4.89800000 4.89800000 -0.00000000 -0.00000000
77
- 2
78
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=76.62202032795595 free_energy=76.62202032795595 dipole="1.208380867065177e-15 -1.938748218757177e-05 -3.877422854288839e-05" magmom=6.532101248790667e-15 pbc="T T T"
79
- Ne 4.49200000 4.89800000 4.89800000 0.00000000 0.00324363
80
- Ne 5.30400000 4.89800000 4.89800000 0.00000000 0.00324363
81
- 2
82
- Lattice="9.796000000000001 0.0 0.0 0.0 9.797 0.0 0.0 0.0 9.798000000000002" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=114.642765484865 free_energy=114.642765484865 dipole="7.858714966395102e-16 -1.8910460513391476e-05 -3.778268376291892e-05" magmom=1.1561235706302776e-14 pbc="T T T"
83
- Ne 4.55000000 4.89800000 4.89800000 -0.00000000 -0.00001912
84
- Ne 5.24600000 4.89800000 4.89800000 -0.00000000 -0.00001912
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/OO_AFM/traj.extxyz DELETED
@@ -1,76 +0,0 @@
1
- 2
2
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.190575209172688 free_energy=-4.190575209172688 dipole="-4.943167499937188e-15 -1.3699213218327494e-08 -2.9560398756539106e-08" magmom=8.034833265551152e-16 pbc="T T T"
3
- O 2.32500000 4.65000000 4.65000000 4.00000000 1.11313985
4
- O 6.97500000 4.65000000 4.65000000 -4.00000000 -1.11313985
5
- 2
6
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.1919324656477635 free_energy=-4.1919324656477635 dipole="1.8394559327608596e-14 -9.729319871785513e-08 -3.4990407647571957e-06" magmom=-6.0857459776857904e-15 pbc="T T T"
7
- O 2.43216667 4.65000000 4.65000000 1.11336163 1.11346706
8
- O 6.86783333 4.65000000 4.65000000 -1.11336163 -1.11346706
9
- 2
10
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.192306478900864 free_energy=-4.192306478900864 dipole="-2.6176639957520734e-14 -1.1395213470095605e-07 -2.158778930545328e-06" magmom=-6.602870736103395e-16 pbc="T T T"
11
- O 2.53933333 4.65000000 4.65000000 1.11344316 1.11344232
12
- O 6.76066667 4.65000000 4.65000000 -1.11344316 -1.11344232
13
- 2
14
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.193106424472508 free_energy=-4.193106424472508 dipole="-1.79880896243432e-14 -1.1891485359820349e-07 -1.0791132266300896e-07" magmom=-2.4072304297223992e-15 pbc="T T T"
15
- O 2.64650000 4.65000000 4.65000000 1.11333599 1.11340753
16
- O 6.65350000 4.65000000 4.65000000 -1.11333599 -1.11340753
17
- 2
18
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.19453635171084 free_energy=-4.19453635171084 dipole="8.463565224764978e-15 -8.265974502978243e-08 -4.0534046304547396e-07" magmom=-2.7042277763015406e-15 pbc="T T T"
19
- O 2.75366667 4.65000000 4.65000000 1.11312053 1.11316797
20
- O 6.54633333 4.65000000 4.65000000 -1.11312053 -1.11316797
21
- 2
22
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.197150847922159 free_energy=-4.197150847922159 dipole="-1.512271679974992e-14 -4.290941143692068e-08 -6.969238152821589e-07" magmom=8.611635504240427e-15 pbc="T T T"
23
- O 2.86083333 4.65000000 4.65000000 1.11268277 1.11265010
24
- O 6.43916667 4.65000000 4.65000000 -1.11268277 -1.11265010
25
- 2
26
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.201846832361443 free_energy=-4.201846832361443 dipole="2.089732756465084e-14 -1.1997761473262817e-07 -7.383234101795234e-07" magmom=-4.776217832082541e-15 pbc="T T T"
27
- O 2.96800000 4.65000000 4.65000000 1.11180586 1.11184150
28
- O 6.33200000 4.65000000 4.65000000 -1.11180586 -1.11184150
29
- 2
30
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.210422906008035 free_energy=-4.210422906008035 dipole="9.658371738338094e-15 -7.88848442256856e-08 -6.336018646351155e-07" magmom=-1.0320405055216911e-14 pbc="T T T"
31
- O 3.07516667 4.65000000 4.65000000 1.10999896 1.11006185
32
- O 6.22483333 4.65000000 4.65000000 -1.10999896 -1.11006185
33
- 2
34
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.226409969446736 free_energy=-4.226409969446736 dipole="1.6564510351839193e-14 -1.2198580322291892e-07 -6.947823098383507e-07" magmom=4.590051696341012e-15 pbc="T T T"
35
- O 3.18233333 4.65000000 4.65000000 1.10624138 1.10619269
36
- O 6.11766667 4.65000000 4.65000000 -1.10624138 -1.10619269
37
- 2
38
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.2576176019653165 free_energy=-4.2576176019653165 dipole="1.864216296215935e-15 -1.0426949040402757e-07 -6.829697827422912e-07" magmom=-6.032854534863082e-15 pbc="T T T"
39
- O 3.28950000 4.65000000 4.65000000 1.09830449 1.09843876
40
- O 6.01050000 4.65000000 4.65000000 -1.09830449 -1.09843876
41
- 2
42
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.321056017298586 free_energy=-4.321056017298586 dipole="-1.3672037505716451e-14 -8.372114145256369e-08 -6.873861842714499e-07" magmom=9.02253499075841e-15 pbc="T T T"
43
- O 3.39666667 4.65000000 4.65000000 1.08113508 1.08096944
44
- O 5.90333333 4.65000000 4.65000000 -1.08113508 -1.08096944
45
- 2
46
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.454208197431711 free_energy=-4.454208197431711 dipole="4.2702341460656965e-14 -1.0590953286976364e-07 -6.680277207138325e-07" magmom=-2.34874843889365e-15 pbc="T T T"
47
- O 3.50383333 4.65000000 4.65000000 1.04259153 1.04250861
48
- O 5.79616667 4.65000000 4.65000000 -1.04259153 -1.04250861
49
- 2
50
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.741130423626738 free_energy=-4.741130423626738 dipole="-7.180729925269118e-14 -5.857931732211695e-08 -4.974172404623529e-07" magmom=7.284426969496724e-15 pbc="T T T"
51
- O 3.61100000 4.65000000 4.65000000 0.95411089 0.95373081
52
- O 5.68900000 4.65000000 4.65000000 -0.95411089 -0.95373081
53
- 2
54
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.346019328319014 free_energy=-5.346019328319014 dipole="-2.0367266505411435e-10 -8.404763489741507e-08 -5.786029717504297e-07" magmom=-4.448630417139653e-16 pbc="T T T"
55
- O 3.71816667 4.65000000 4.65000000 0.76117366 0.76098111
56
- O 5.58183333 4.65000000 4.65000000 -0.76117366 -0.76098111
57
- 2
58
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.644209092778335 free_energy=-7.644209092778335 dipole="-0.00022685632833940227 -1.5984577076475365e-07 -3.243492907529296e-07" magmom=-2.000001532226323 pbc="T T T"
59
- O 3.82533333 4.65000000 4.65000000 -0.00294856 -0.61942157
60
- O 5.47466667 4.65000000 4.65000000 0.00294049 -0.61851003
61
- 2
62
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-9.398871268311531 free_energy=-9.398871268311531 dipole="-1.808747319838028e-14 -1.962686069650163e-07 -3.996965383942162e-07" magmom=-1.9999903995614954 pbc="T T T"
63
- O 3.93250000 4.65000000 4.65000000 -0.62625485 -0.62609573
64
- O 5.36750000 4.65000000 4.65000000 -0.62595931 -0.62609573
65
- 2
66
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-10.445829481435247 free_energy=-10.445829481435247 dipole="-4.136753058569255e-15 -1.207098116541677e-07 -2.4591154226482225e-07" magmom=-1.9999587628240216 pbc="T T T"
67
- O 4.03966667 4.65000000 4.65000000 -0.62461449 -0.62445767
68
- O 5.26033333 4.65000000 4.65000000 -0.62461449 -0.62445767
69
- 2
70
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.622610484309528 free_energy=-7.622610484309528 dipole="3.431415548217376e-15 -1.7072633086442033e-07 -3.4203105163633424e-07" magmom=-2.000003524087561 pbc="T T T"
71
- O 4.14683333 4.65000000 4.65000000 -0.59519079 -0.59511696
72
- O 5.15316667 4.65000000 4.65000000 -0.59519079 -0.59511696
73
- 2
74
- Lattice="9.3 0.0 0.0 0.0 9.301 0.0 0.0 0.0 9.302000000000001" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=11.839851454597081 free_energy=11.839851454597081 dipole="-6.3440339181589895e-15 -2.751985315072893e-07 -5.452583991000502e-07" magmom=-2.000000013975675 pbc="T T T"
75
- O 4.25400000 4.65000000 4.65000000 -0.49455275 -0.49454997
76
- O 5.04600000 4.65000000 4.65000000 -0.49455275 -0.49454997
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/PP_AFM/traj.extxyz DELETED
@@ -1,92 +0,0 @@
1
- 2
2
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7507724609438684 free_energy=-3.7507724609438684 dipole="-1.808582161902539e-15 -1.5638098093797043e-08 -6.9544289739215455e-09" magmom=-3.336411746854898e-15 pbc="T T T"
3
- P 2.94500000 5.89000000 5.89000000 3.00000000 1.01888790
4
- P 8.83500000 5.89000000 5.89000000 -3.00000000 -1.01888790
5
- 2
6
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7511695163773577 free_energy=-3.7511695163773577 dipole="-4.189396544915528e-15 1.612695177841613e-08 3.018966066660254e-08" magmom=-6.2993032997843205e-15 pbc="T T T"
7
- P 3.04968182 5.89000000 5.89000000 3.00000000 1.01828032
8
- P 8.73031818 5.89000000 5.89000000 -3.00000000 -1.01828032
9
- 2
10
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.752475248442766 free_energy=-3.752475248442766 dipole="-8.13904827632461e-16 1.4056836559873333e-08 2.9104114739443474e-08" magmom=1.727134205107499e-15 pbc="T T T"
11
- P 3.15436364 5.89000000 5.89000000 3.00000000 1.01812524
12
- P 8.62563636 5.89000000 5.89000000 -3.00000000 -1.01812524
13
- 2
14
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7549470500325035 free_energy=-3.7549470500325035 dipole="-9.806142200188164e-15 2.319675061225193e-08 4.2787948661183254e-08" magmom=-3.885132848006923e-16 pbc="T T T"
15
- P 3.25904545 5.89000000 5.89000000 3.00000000 1.01777604
16
- P 8.52095455 5.89000000 5.89000000 -3.00000000 -1.01777604
17
- 2
18
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.759073889111178 free_energy=-3.759073889111178 dipole="1.0016136823864544e-14 1.9143550605313413e-08 3.4447382991972964e-08" magmom=9.670474445339677e-16 pbc="T T T"
19
- P 3.36372727 5.89000000 5.89000000 3.00000000 1.01715893
20
- P 8.41627273 5.89000000 5.89000000 -3.00000000 -1.01715893
21
- 2
22
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.765751892270185 free_energy=-3.765751892270185 dipole="2.0256508817469707e-15 1.521806822011068e-08 3.2590694228923345e-08" magmom=2.912601886106948e-15 pbc="T T T"
23
- P 3.46840909 5.89000000 5.89000000 3.00000000 1.01610271
24
- P 8.31159091 5.89000000 5.89000000 -3.00000000 -1.01610271
25
- 2
26
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7764122983284216 free_energy=-3.7764122983284216 dipole="6.127296022463829e-15 1.58694994783102e-08 2.9661609233497353e-08" magmom=-4.50696344300184e-15 pbc="T T T"
27
- P 3.57309091 5.89000000 5.89000000 3.00000000 1.01435255
28
- P 8.20690909 5.89000000 5.89000000 -3.00000000 -1.01435255
29
- 2
30
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.7934153988817116 free_energy=-3.7934153988817116 dipole="2.5490216673279078e-14 1.71340792459985e-08 3.807844745117149e-08" magmom=-1.7035954631320432e-15 pbc="T T T"
31
- P 3.67777273 5.89000000 5.89000000 3.00000000 1.01142909
32
- P 8.10222727 5.89000000 5.89000000 -3.00000000 -1.01142909
33
- 2
34
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.8206748219869504 free_energy=-3.8206748219869504 dipole="1.8629083862132937e-15 1.1382669493237116e-08 2.2790886461278846e-08" magmom=-2.3953626892310955e-15 pbc="T T T"
35
- P 3.78245455 5.89000000 5.89000000 3.00000000 1.00644501
36
- P 7.99754545 5.89000000 5.89000000 -3.00000000 -1.00644501
37
- 2
38
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.864546690807781 free_energy=-3.864546690807781 dipole="1.8601132497117224e-14 2.9485693369660284e-08 5.80853325446921e-08" magmom=7.280475838291958e-15 pbc="T T T"
39
- P 3.88713636 5.89000000 5.89000000 3.00000000 0.99820661
40
- P 7.89286364 5.89000000 5.89000000 -3.00000000 -0.99820661
41
- 2
42
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.935311959530152 free_energy=-3.935311959530152 dipole="2.271715855491507e-14 2.5381682635113953e-08 4.5895756973474556e-08" magmom=-1.2125233833395186e-15 pbc="T T T"
43
- P 3.99181818 5.89000000 5.89000000 3.00000000 0.98405571
44
- P 7.78818182 5.89000000 5.89000000 -3.00000000 -0.98405571
45
- 2
46
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.0492868280493175 free_energy=-4.0492868280493175 dipole="3.163251064421296e-14 1.6099918353518044e-08 3.027144251158278e-08" magmom=-2.600009557253298e-15 pbc="T T T"
47
- P 4.09650000 5.89000000 5.89000000 3.00000000 0.96041183
48
- P 7.68350000 5.89000000 5.89000000 -3.00000000 -0.96041183
49
- 2
50
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.231285306733379 free_energy=-4.231285306733379 dipole="7.182868833362627e-15 1.826415297999849e-08 3.797964408823233e-08" magmom=-2.5257466246735306e-15 pbc="T T T"
51
- P 4.20118182 5.89000000 5.89000000 3.00000000 0.92107227
52
- P 7.57881818 5.89000000 5.89000000 -3.00000000 -0.92107227
53
- 2
54
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.515307586033032 free_energy=-4.515307586033032 dipole="7.477179811848178e-15 6.753323209504142e-09 5.360717513484452e-09" magmom=1.8769651886461166e-15 pbc="T T T"
55
- P 4.30586364 5.89000000 5.89000000 3.00000000 0.85908888
56
- P 7.47413636 5.89000000 5.89000000 -3.00000000 -0.85908888
57
- 2
58
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-4.936892848186423 free_energy=-4.936892848186423 dipole="2.7210063951767643e-15 3.033494826934712e-08 5.476169350961987e-08" magmom=-6.444065314022237e-16 pbc="T T T"
59
- P 4.41054545 5.89000000 5.89000000 3.00000000 0.77503545
60
- P 7.36945455 5.89000000 5.89000000 -3.00000000 -0.77503545
61
- 2
62
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-5.520674265778984 free_energy=-5.520674265778984 dipole="-2.6289502055980765e-14 7.282451495092064e-09 1.2844244461671724e-08" magmom=9.103185398002135e-16 pbc="T T T"
63
- P 4.51522727 5.89000000 5.89000000 3.00000000 0.67724705
64
- P 7.26477273 5.89000000 5.89000000 -3.00000000 -0.67724705
65
- 2
66
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-6.29116763192551 free_energy=-6.29116763192551 dipole="-1.3637689944859964e-14 3.661187213383771e-08 6.644639081520651e-08" magmom=9.725874880556826e-16 pbc="T T T"
67
- P 4.61990909 5.89000000 5.89000000 3.00000000 0.54527363
68
- P 7.16009091 5.89000000 5.89000000 -3.00000000 -0.54527363
69
- 2
70
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.287338807964707 free_energy=-7.287338807964707 dipole="3.449295185181155e-12 -2.352393563530346e-09 -3.5908428805297955e-09" magmom=-1.6823329411010354e-15 pbc="T T T"
71
- P 4.72459091 5.89000000 5.89000000 3.00000000 0.26449405
72
- P 7.05540909 5.89000000 5.89000000 -3.00000000 -0.26449405
73
- 2
74
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.399582295548193 free_energy=-8.399582295548193 dipole="2.5972506617802825e-09 2.2831302468241145e-08 4.2123112432994457e-08" magmom=2.8628062776819286e-15 pbc="T T T"
75
- P 4.82927273 5.89000000 5.89000000 3.00000000 0.00040548
76
- P 6.95072727 5.89000000 5.89000000 -3.00000000 -0.00040548
77
- 2
78
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-8.982805051646071 free_energy=-8.982805051646071 dipole="7.50165803334959e-09 1.3275130837145072e-08 2.711973255403041e-08" magmom=-1.208901463066769e-14 pbc="T T T"
79
- P 4.93395455 5.89000000 5.89000000 3.00000000 0.00000918
80
- P 6.84604545 5.89000000 5.89000000 -3.00000000 -0.00000918
81
- 2
82
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-7.98663219124438 free_energy=-7.98663219124438 dipole="-1.420514990613775e-11 1.8503422051127053e-08 3.845342228794772e-08" magmom=-6.189389250985954e-15 pbc="T T T"
83
- P 5.03863636 5.89000000 5.89000000 3.00000000 0.00000112
84
- P 6.74136364 5.89000000 5.89000000 -3.00000000 -0.00000112
85
- 2
86
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-3.085547851817814 free_energy=-3.085547851817814 dipole="-3.4326567656478994e-12 1.4788947650415842e-08 2.852141259715338e-08" magmom=-2.33393412206431e-15 pbc="T T T"
87
- P 5.14331818 5.89000000 5.89000000 3.00000000 -0.00009510
88
- P 6.63668182 5.89000000 5.89000000 -3.00000000 0.00009510
89
- 2
90
- Lattice="11.78 0.0 0.0 0.0 11.780999999999999 0.0 0.0 0.0 11.782" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=10.698423645877986 free_energy=10.698423645877986 dipole="-2.7805435126918874e-13 -6.5780654993391675e-09 -1.1999713999485978e-08" magmom=1.9219733892856195e-16 pbc="T T T"
91
- P 5.24800000 5.89000000 5.89000000 3.00000000 -0.00000060
92
- P 6.53200000 5.89000000 5.89000000 -3.00000000 0.00000060
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/SS_AFM/traj.extxyz DELETED
@@ -1,88 +0,0 @@
1
- 2
2
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.087294364594622 free_energy=-2.087294364594622 dipole="-3.29485662305727e-14 7.491642984215695e-10 3.896300780813961e-09" magmom=4.465681221070531e-15 pbc="T T T"
3
- S 2.92950000 5.85900000 5.85900000 4.00000000 0.98460801
4
- S 8.78850000 5.85900000 5.85900000 -4.00000000 -0.98460801
5
- 2
6
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0873004378967823 free_energy=-2.0873004378967823 dipole="-9.265759726952437e-15 -5.861219072993302e-10 -2.4270183161173243e-09" magmom=-5.118065925214059e-16 pbc="T T T"
7
- S 3.03900000 5.85900000 5.85900000 4.00000000 0.98470341
8
- S 8.67900000 5.85900000 5.85900000 -4.00000000 -0.98470341
9
- 2
10
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0873039128830264 free_energy=-2.0873039128830264 dipole="-2.3262370036361107e-14 -1.695331198687633e-09 -1.5473426685476878e-09" magmom=2.7755400141399548e-15 pbc="T T T"
11
- S 3.14850000 5.85900000 5.85900000 4.00000000 0.98466501
12
- S 8.56950000 5.85900000 5.85900000 -4.00000000 -0.98466501
13
- 2
14
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0872079511392103 free_energy=-2.0872079511392103 dipole="-1.1660718732856985e-14 -1.4246496797557063e-09 -9.064531573878399e-09" magmom=-2.2736418441422606e-15 pbc="T T T"
15
- S 3.25800000 5.85900000 5.85900000 4.00000000 0.98461223
16
- S 8.46000000 5.85900000 5.85900000 -4.00000000 -0.98461223
17
- 2
18
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0868174528185217 free_energy=-2.0868174528185217 dipole="3.601590511779067e-15 3.24948123524082e-11 -4.295245498365348e-09" magmom=-7.030891416643195e-15 pbc="T T T"
19
- S 3.36750000 5.85900000 5.85900000 4.00000000 0.98452267
20
- S 8.35050000 5.85900000 5.85900000 -4.00000000 -0.98452267
21
- 2
22
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0857660318344036 free_energy=-2.0857660318344036 dipole="8.779223918210726e-16 -6.706757854227777e-10 -1.692595096834995e-09" magmom=7.872026899209547e-15 pbc="T T T"
23
- S 3.47700000 5.85900000 5.85900000 4.00000000 0.98437680
24
- S 8.24100000 5.85900000 5.85900000 -4.00000000 -0.98437680
25
- 2
26
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0833808819930013 free_energy=-2.0833808819930013 dipole="-6.939326998027162e-15 -4.145936816421801e-09 -9.75569971447397e-09" magmom=8.055589712461752e-15 pbc="T T T"
27
- S 3.58650000 5.85900000 5.85900000 4.00000000 0.98413771
28
- S 8.13150000 5.85900000 5.85900000 -4.00000000 -0.98413771
29
- 2
30
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0784259230376696 free_energy=-2.0784259230376696 dipole="-1.0879174333784644e-14 -1.7765076754393127e-09 -2.8513608903078406e-09" magmom=4.634767189043014e-15 pbc="T T T"
31
- S 3.69600000 5.85900000 5.85900000 4.00000000 0.98373981
32
- S 8.02200000 5.85900000 5.85900000 -4.00000000 -0.98373981
33
- 2
34
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.068648285657227 free_energy=-2.068648285657227 dipole="-1.7705273000473717e-14 1.3790128778378218e-09 4.389762515614497e-11" magmom=-1.96340865252513e-15 pbc="T T T"
35
- S 3.80550000 5.85900000 5.85900000 4.00000000 0.98306372
36
- S 7.91250000 5.85900000 5.85900000 -4.00000000 -0.98306372
37
- 2
38
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.050014708756652 free_energy=-2.050014708756652 dipole="9.012541181152722e-15 2.434820670633553e-09 7.070805079279856e-09" magmom=-4.080589440198277e-15 pbc="T T T"
39
- S 3.91500000 5.85900000 5.85900000 4.00000000 0.98188789
40
- S 7.80300000 5.85900000 5.85900000 -4.00000000 -0.98188789
41
- 2
42
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.0153841956318495 free_energy=-2.0153841956318495 dipole="6.787064109410409e-14 2.032182841447089e-08 6.562833022559638e-08" magmom=-8.16976224765123e-15 pbc="T T T"
43
- S 4.02450000 5.85900000 5.85900000 4.00000000 0.97979385
44
- S 7.69350000 5.85900000 5.85900000 -4.00000000 -0.97979385
45
- 2
46
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9524021673265366 free_energy=-1.9524021673265366 dipole="8.648728149746012e-08 3.7151671782460395e-06 1.1011625089236083e-05" magmom=-8.507052887892137e-15 pbc="T T T"
47
- S 4.13400000 5.85900000 5.85900000 4.00000000 0.97588439
48
- S 7.58400000 5.85900000 5.85900000 -4.00000000 -0.97588437
49
- 2
50
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.4754979021056105 free_energy=-2.4754979021056105 dipole="-9.068529462346077e-11 -4.404073258102355e-09 -8.663119545562142e-09" magmom=2.7463903207804998e-15 pbc="T T T"
51
- S 4.24350000 5.85900000 5.85900000 4.00000000 0.86739354 1.03324085 0.00000004 -0.00000002
52
- S 7.47450000 5.85900000 5.85900000 -4.00000000 -0.86739354 -1.03324086 0.00000004 -0.00000002
53
- 2
54
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.7767417251109054 free_energy=-2.7767417251109054 dipole="-5.867801409732914e-10 -1.3130890982217635e-09 6.827248541061529e-10" magmom=4.7371232682523474e-15 pbc="T T T"
55
- S 4.35300000 5.85900000 5.85900000 4.00000000 0.76304927 1.75834541 -0.00000005 -0.00000004
56
- S 7.36500000 5.85900000 5.85900000 -4.00000000 -0.76304927 -1.75834481 -0.00000005 -0.00000004
57
- 2
58
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.258351890958282 free_energy=-3.258351890958282 dipole="-8.25529736066669e-07 2.9594622483356695e-09 2.178906719515088e-09" magmom=2.203723015310609e-12 pbc="T T T"
59
- S 4.46250000 5.85900000 5.85900000 4.00000000 0.62060871 2.59017909 0.00000001 0.00000002
60
- S 7.25550000 5.85900000 5.85900000 -4.00000000 -0.62060892 -2.59020032 0.00000001 0.00000002
61
- 2
62
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.3988946520648735 free_energy=-4.3988946520648735 dipole="-0.001622641443223675 7.840535958111968e-11 3.171243313295675e-09" magmom=3.040904184817457e-14 pbc="T T T"
63
- S 4.57200000 5.85900000 5.85900000 4.00000000 0.00615030 4.43907180 -0.00000008 -0.00000004
64
- S 7.14600000 5.85900000 5.85900000 -4.00000000 -0.00622389 -4.41929551 -0.00000004 -0.00000003
65
- 2
66
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-5.3996322156935985 free_energy=-5.3996322156935985 dipole="-0.0004705846630342035 2.6428249065571766e-09 2.0131954590530433e-09" magmom=-5.852425428574635e-09 pbc="T T T"
67
- S 4.68150000 5.85900000 5.85900000 4.00000000 0.00028130 4.62371800 0.00000001 -0.00000001
68
- S 7.03650000 5.85900000 5.85900000 -4.00000000 -0.00028276 -4.62707329 0.00000001 -0.00000001
69
- 2
70
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.355011487963147 free_energy=-6.355011487963147 dipole="-0.0002565400339933681 1.701061399478038e-09 3.756612054832852e-09" magmom=5.5137122623194315e-12 pbc="T T T"
71
- S 4.79100000 5.85900000 5.85900000 4.00000000 0.00000530 3.80003676 -0.00000000 0.00000003
72
- S 6.92700000 5.85900000 5.85900000 -4.00000000 -0.00000525 -3.79437305 -0.00000000 0.00000003
73
- 2
74
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-6.864989485271182 free_energy=-6.864989485271182 dipole="-2.4295054339974333e-07 4.829326582293934e-09 3.512739215409518e-09" magmom=1.396992497174256e-13 pbc="T T T"
75
- S 4.90050000 5.85900000 5.85900000 4.00000000 0.00000001 0.14266223 -0.00000002 0.00000003
76
- S 6.81750000 5.85900000 5.85900000 -4.00000000 -0.00000002 -0.14244610 -0.00000002 0.00000003
77
- 2
78
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-5.910986335781827 free_energy=-5.910986335781827 dipole="-5.050899102418916e-08 1.3059356960041258e-09 1.0905790050203337e-09" magmom=-1.1747464789937136e-13 pbc="T T T"
79
- S 5.01000000 5.85900000 5.85900000 4.00000000 -0.00000000 -10.63466386 0.00000001 0.00000002
80
- S 6.70800000 5.85900000 5.85900000 -4.00000000 -0.00000000 10.63466681 0.00000001 0.00000002
81
- 2
82
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-0.9079304777624212 free_energy=-0.9079304777624212 dipole="-5.034922852075231e-09 -8.112889099915873e-11 9.953151544433073e-10" magmom=-7.532204103831928e-14 pbc="T T T"
83
- S 5.11950000 5.85900000 5.85900000 4.00000000 0.00000000 -39.61907637 -0.00000002 0.00000010
84
- S 6.59850000 5.85900000 5.85900000 -4.00000000 0.00000000 39.61907637 -0.00000002 0.00000010
85
- 2
86
- Lattice="11.718 0.0 0.0 0.0 11.719 0.0 0.0 0.0 11.72" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=14.648212060240844 free_energy=14.648212060240844 dipole="8.991280081992044e-08 -3.1987904484984434e-09 -1.7801637360774048e-09" magmom=1.0225729821146675e-14 pbc="T T T"
87
- S 5.22900000 5.85900000 5.85900000 4.00000000 0.00000000 -113.59576350 -0.00000000 0.00000001
88
- S 6.48900000 5.85900000 5.85900000 -4.00000000 0.00000001 113.59575924 -0.00000000 0.00000001
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/SiSi_AFM/traj.extxyz DELETED
@@ -1,108 +0,0 @@
1
- 2
2
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7091750620537314 free_energy=-1.7091750620537314 dipole="-6.534293246889084e-11 5.497306107379282e-08 -4.505070872261536e-09" magmom=6.948895179968343e-15 pbc="T T T"
3
- Si 3.39450000 6.78900000 6.78900000 2.00000000 0.55669290
4
- Si 10.18350000 6.78900000 6.78900000 -2.00000000 -0.55669290
5
- 2
6
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7094093695510166 free_energy=-1.7094093695510166 dipole="1.1772107981614493e-11 -1.056376414117655e-08 -2.5695513015049205e-08" magmom=1.0218341442031577e-15 pbc="T T T"
7
- Si 3.49944231 6.78900000 6.78900000 2.00000000 0.55662800
8
- Si 10.07855769 6.78900000 6.78900000 -2.00000000 -0.55662800
9
- 2
10
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7101536657873684 free_energy=-1.7101536657873684 dipole="-2.0011709245378968e-13 -6.618400890398779e-09 -1.4105159656262766e-08" magmom=-1.6916064670734495e-14 pbc="T T T"
11
- Si 3.60438462 6.78900000 6.78900000 2.00000000 0.55649823
12
- Si 9.97361538 6.78900000 6.78900000 -2.00000000 -0.55649823
13
- 2
14
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7115166600157101 free_energy=-1.7115166600157101 dipole="-8.297909628580416e-12 -1.5193609275264236e-08 -1.2568813926156004e-08" magmom=-2.6296711387410693e-14 pbc="T T T"
15
- Si 3.70932692 6.78900000 6.78900000 2.00000000 0.55625794
16
- Si 9.86867308 6.78900000 6.78900000 -2.00000000 -0.55625794
17
- 2
18
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.71375169010322 free_energy=-1.71375169010322 dipole="7.084847016001823e-12 -1.0682046126322213e-08 -1.2183403121064485e-08" magmom=-1.0432073307614289e-14 pbc="T T T"
19
- Si 3.81426923 6.78900000 6.78900000 2.00000000 0.55586815
20
- Si 9.76373077 6.78900000 6.78900000 -2.00000000 -0.55586815
21
- 2
22
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7172215613152344 free_energy=-1.7172215613152344 dipole="-2.551302308573895e-11 1.1214383351390655e-09 -1.3384983615783883e-08" magmom=-6.840925835744929e-14 pbc="T T T"
23
- Si 3.91921154 6.78900000 6.78900000 2.00000000 0.55523021
24
- Si 9.65878846 6.78900000 6.78900000 -2.00000000 -0.55523021
25
- 2
26
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7224963151153179 free_energy=-1.7224963151153179 dipole="-4.676633503161913e-11 3.1569481301932253e-09 -8.499307414884918e-09" magmom=1.127377631336043e-14 pbc="T T T"
27
- Si 4.02415385 6.78900000 6.78900000 2.00000000 0.55425787
28
- Si 9.55384615 6.78900000 6.78900000 -2.00000000 -0.55425787
29
- 2
30
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7304583508253133 free_energy=-1.7304583508253133 dipole="-8.4092748914159e-11 -3.645011689319483e-09 -2.0534042753855118e-08" magmom=-1.3024207391921305e-13 pbc="T T T"
31
- Si 4.12909615 6.78900000 6.78900000 2.00000000 0.55263680
32
- Si 9.44890385 6.78900000 6.78900000 -2.00000000 -0.55263680
33
- 2
34
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.742423742017008 free_energy=-1.742423742017008 dipole="-3.883293353567822e-11 2.246234512962933e-10 -1.739384714142906e-08" magmom=1.9231737993073864e-13 pbc="T T T"
35
- Si 4.23403846 6.78900000 6.78900000 2.00000000 0.55034297
36
- Si 9.34396154 6.78900000 6.78900000 -2.00000000 -0.55034298
37
- 2
38
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7603592147025273 free_energy=-1.7603592147025273 dipole="-4.245317524869423e-12 -3.022088099935956e-09 -2.80669078156615e-08" magmom=-7.317309590352804e-13 pbc="T T T"
39
- Si 4.33898077 6.78900000 6.78900000 2.00000000 0.54656342
40
- Si 9.23901923 6.78900000 6.78900000 -2.00000000 -0.54656342
41
- 2
42
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.7872400994441506 free_energy=-1.7872400994441506 dipole="5.957031813974441e-11 -2.0462433489309104e-09 -2.4514341924463806e-08" magmom=5.705938983433912e-13 pbc="T T T"
43
- Si 4.44392308 6.78900000 6.78900000 2.00000000 0.54081852
44
- Si 9.13407692 6.78900000 6.78900000 -2.00000000 -0.54081852
45
- 2
46
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.8274636491912777 free_energy=-1.8274636491912777 dipole="-1.5036002396599111e-10 -4.956055534654771e-09 -3.148446391413525e-08" magmom=1.0972997514940514e-12 pbc="T T T"
47
- Si 4.54886538 6.78900000 6.78900000 2.00000000 0.53187429
48
- Si 9.02913462 6.78900000 6.78900000 -2.00000000 -0.53187429
49
- 2
50
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.8875278441996397 free_energy=-1.8875278441996397 dipole="-8.94501785112049e-10 -5.543390461817189e-10 -2.2660080556368435e-08" magmom=1.0507832054262777e-12 pbc="T T T"
51
- Si 4.65380769 6.78900000 6.78900000 2.00000000 0.51789908
52
- Si 8.92419231 6.78900000 6.78900000 -2.00000000 -0.51789908
53
- 2
54
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-1.9768247441256692 free_energy=-1.9768247441256692 dipole="-4.613350074895291e-09 -7.622474454000254e-09 -2.3609633898531773e-08" magmom=5.4668240376045194e-14 pbc="T T T"
55
- Si 4.75875000 6.78900000 6.78900000 2.00000000 0.49594377
56
- Si 8.81925000 6.78900000 6.78900000 -2.00000000 -0.49594377
57
- 2
58
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.1083083806419087 free_energy=-2.1083083806419087 dipole="-3.794338705556671e-07 1.87659556817402e-08 -5.535587734071114e-08" magmom=-3.488002337797843e-13 pbc="T T T"
59
- Si 4.86369231 6.78900000 6.78900000 2.00000000 0.46107777
60
- Si 8.71430769 6.78900000 6.78900000 -2.00000000 -0.46107753
61
- 2
62
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1 energy=-2.29727654834893 free_energy=-2.29727654834893 dipole="-4.987523004589227e-07 -2.6959496732403502e-06 3.4038488756166403e-07" magmom=6.119018896352277e-10 pbc="T T T"
63
- Si 4.96863462 6.78900000 6.78900000 2.00000000 0.40921037
64
- Si 8.60936538 6.78900000 6.78900000 -2.00000000 -0.40920434
65
- 2
66
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.5532493443448385 free_energy=-2.5532493443448385 dipole="7.352819717213404e-07 -7.062323292453009e-09 -6.301025008880651e-09" magmom=-4.9589881320518486e-15 pbc="T T T"
67
- Si 5.07357692 6.78900000 6.78900000 2.00000000 0.35118372 1.35621663 0.00000004 0.00000004
68
- Si 8.50442308 6.78900000 6.78900000 -2.00000000 -0.35118407 -1.35622652 0.00000004 0.00000004
69
- 2
70
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.188423219416578 free_energy=-3.188423219416578 dipole="-0.00040787073584288067 1.1289027987331761e-06 -4.1191330374468776e-07" magmom=2.757386756668508e-14 pbc="T T T"
71
- Si 5.17851923 6.78900000 6.78900000 2.00000000 0.02066497 2.26566770 -0.00001833 -0.00000254
72
- Si 8.39948077 6.78900000 6.78900000 -2.00000000 -0.02072537 -2.26373507 0.00002194 -0.00001311
73
- 2
74
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-3.683917327329515 free_energy=-3.683917327329515 dipole="-0.00010729599428164871 6.079730339053743e-08 -8.067142876407431e-08" magmom=-1.315858111579632e-08 pbc="T T T"
75
- Si 5.28346154 6.78900000 6.78900000 2.00000000 -0.00160632 2.43573053 -0.00000436 0.00000021
76
- Si 8.29453846 6.78900000 6.78900000 -2.00000000 0.00161219 -2.43752268 0.00000558 -0.00000180
77
- 2
78
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.197843597964851 free_energy=-4.197843597964851 dipole="0.00017131138366368795 -1.0613950218331658e-08 -1.5175115513324666e-08" magmom=-1.5961398450537137e-09 pbc="T T T"
79
- Si 5.38840385 6.78900000 6.78900000 2.00000000 0.00002089 2.41743018 -0.00000127 0.00000015
80
- Si 8.18959615 6.78900000 6.78900000 -2.00000000 -0.00002123 -2.41783947 0.00000124 -0.00000018
81
- 2
82
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.6740222596332295 free_energy=-4.6740222596332295 dipole="-2.6692989092788546e-05 1.2487156145607518e-09 -7.09709453081909e-09" magmom=1.117780919509961e-09 pbc="T T T"
83
- Si 5.49334615 6.78900000 6.78900000 2.00000000 -0.00000087 2.02293019 -0.00000006 -0.00000001
84
- Si 8.08465385 6.78900000 6.78900000 -2.00000000 0.00000092 -2.02297999 0.00000007 -0.00000002
85
- 2
86
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.996413821947155 free_energy=-4.996413821947155 dipole="1.0936788322896686e-06 -4.867689005956423e-09 -2.7750338709558942e-09" magmom=4.576907028376879e-11 pbc="T T T"
87
- Si 5.59828846 6.78900000 6.78900000 2.00000000 -0.00000000 0.86194442 -0.00000000 0.00000004
88
- Si 7.97971154 6.78900000 6.78900000 -2.00000000 0.00000000 -0.86194491 0.00000001 0.00000003
89
- 2
90
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.931602182881434 free_energy=-4.931602182881434 dipole="3.7174961826305685e-08 3.621057283674936e-08 3.5829876284998824e-08" magmom=-3.495473263730297e-13 pbc="T T T"
91
- Si 5.70323077 6.78900000 6.78900000 2.00000000 0.00000003 -1.83409458 0.00000017 0.00000025
92
- Si 7.87476923 6.78900000 6.78900000 -2.00000000 -0.00000002 1.83409467 0.00000017 0.00000025
93
- 2
94
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-4.573854449836713 free_energy=-4.573854449836713 dipole="-1.2460613949634714e-07 -0.016267332341179754 -0.00848808973042689" magmom=-4.4104910695841326e-14 pbc="T T T"
95
- Si 5.80817308 6.78900000 6.78900000 2.00000000 0.01405424 -4.29228874 0.00192538 0.00339464
96
- Si 7.76982692 6.78900000 6.78900000 -2.00000000 0.01405424 4.29228861 0.00192528 0.00339462
97
- 2
98
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=-2.876166265900186 free_energy=-2.876166265900186 dipole="2.2797855185657538e-10 -0.0002978691035081787 -0.00014992392723568344" magmom=-4.6571019963537285e-06 pbc="T T T"
99
- Si 5.91311538 6.78900000 6.78900000 2.00000000 -0.00012983 -12.93090397 -0.00020118 -0.00007331
100
- Si 7.66488462 6.78900000 6.78900000 -2.00000000 -0.00012983 12.93090396 -0.00020118 -0.00007331
101
- 2
102
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=1.4624058641173112 free_energy=1.4624058641173112 dipole="-3.872246998051089e-11 4.580942933692496e-07 2.1507861904836858e-07" magmom=9.142577920530893e-09 pbc="T T T"
103
- Si 6.01805769 6.78900000 6.78900000 2.00000000 -0.00000031 -30.96276185 -0.00000044 -0.00000011
104
- Si 7.55994231 6.78900000 6.78900000 -2.00000000 -0.00000031 30.96276185 -0.00000044 -0.00000011
105
- 2
106
- Lattice="13.578 0.0 0.0 0.0 13.578999999999999 0.0 0.0 0.0 13.58" Properties=species:S:1:pos:R:3:initial_magmoms:R:1:magmoms:R:1:forces:R:3 energy=11.41097421595209 free_energy=11.41097421595209 dipole="1.7453736480191038e-13 1.7129078057442776e-08 7.220828334726962e-09" magmom=-2.009967008321909e-11 pbc="T T T"
107
- Si 6.12300000 6.78900000 6.78900000 2.00000000 -0.00000000 -67.35607511 -0.00000019 -0.00000008
108
- Si 7.45500000 6.78900000 6.78900000 -2.00000000 -0.00000000 67.35607511 -0.00000019 -0.00000008
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
mlip_arena/tasks/diatomics/gpaw/run.ipynb CHANGED
@@ -14,6 +14,7 @@
14
  "from ase.data import chemical_symbols, covalent_radii, vdw_alvarez\n",
15
  "from ase.parallel import paropen as open\n",
16
  "from gpaw import GPAW, PW, FermiDirac, LCAO\n",
 
17
  "from gpaw import Davidson\n",
18
  "from gpaw import Mixer, MixerSum, MixerDif\n",
19
  "from gpaw.directmin.etdm_lcao import LCAOETDM\n",
@@ -33,12 +34,217 @@
33
  "metadata": {
34
  "tags": []
35
  },
36
- "outputs": [],
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
37
  "source": [
38
  "\n",
39
  "magnetism = 'NM'\n",
40
  "\n",
41
- "for symbol in tqdm(chemical_symbols):\n",
 
42
  " \n",
43
  " s = set([symbol])\n",
44
  " \n",
@@ -52,50 +258,36 @@
52
  " rmax = 3.1 * rvdw if not np.isnan(rvdw) else 6\n",
53
  " rstep = 0.2 #if rmin < 1 else 0.4\n",
54
  "\n",
55
- " a = 2 * rmax\n",
56
  "\n",
57
- " npts = int((rmax - rmin)/rstep)\n",
58
  "\n",
 
 
 
 
 
59
  " rs = np.linspace(rmin, rmax, npts)\n",
60
  " e = np.zeros_like(rs)\n",
61
  "\n",
62
- " da = symbol + symbol\n",
63
- "\n",
64
- " out_dir = Path(str(da + f\"_{magnetism}\"))\n",
65
  "\n",
66
- " os.makedirs(out_dir, exist_ok=True)\n",
 
 
 
67
  "\n",
68
- " skip = 0\n",
69
- " \n",
70
- " element = Element(symbol)\n",
71
- " \n",
72
  " try:\n",
 
73
  " m = element.valence[1]\n",
74
  " if element.valence == (0, 2):\n",
75
  " m = 0\n",
76
  " except:\n",
77
  " m = 0\n",
78
- " \n",
79
- " \n",
80
- " r = rs[0]\n",
81
- " \n",
82
- " positions = [\n",
83
- " [a/2-r/2, a/2, a/2],\n",
84
- " [a/2+r/2, a/2, a/2],\n",
85
- " ]\n",
86
- " \n",
87
- " if magnetism == 'FM':\n",
88
- " if m == 0:\n",
89
- " continue\n",
90
- " magmoms = [m, m]\n",
91
- " elif magnetism == 'AFM':\n",
92
- " if m == 0:\n",
93
- " continue\n",
94
- " magmoms = [m, -m]\n",
95
- " elif magnetism == 'NM':\n",
96
- " magmoms = [0, 0]\n",
97
- " \n",
98
- " traj_fpath = out_dir / \"traj.extxyz\"\n",
99
  "\n",
100
  " if traj_fpath.exists():\n",
101
  " traj = read(traj_fpath, index=\":\")\n",
@@ -106,17 +298,30 @@
106
  " atoms = Atoms(\n",
107
  " da, \n",
108
  " positions=positions,\n",
109
- " magmoms=magmoms,\n",
110
  " cell=[a, a+0.001, a+0.002], \n",
111
  " pbc=True\n",
112
  " )\n",
113
- " \n",
 
 
 
 
 
 
 
 
 
 
 
 
 
114
  " print(atoms)\n",
115
- " \n",
116
  " restart_fpath = out_dir / 'restart.gpw'\n",
117
  "\n",
118
  " calc = GPAW(\n",
119
- " mode=PW(1000),\n",
120
  " xc='PBE',\n",
121
  " spinpol=True,\n",
122
  " # basis='dzp'\n",
@@ -125,14 +330,18 @@
125
  " # nbands=0 if element.is_noble_gas else '110%',\n",
126
  " hund=False,\n",
127
  " mixer=MixerDif(0.01, 1, 1) if element.is_transition_metal else MixerDif(0.25, 3, 10),\n",
 
128
  " eigensolver='rmm-diis', #Davidson(3), # This solver can parallelize over bands Davidson(3), #\n",
 
 
 
129
  " occupations=FermiDirac(0.03, fixmagmom=False), # if not element.is_metal else FermiDirac(0.2, fixmagmom=False),\n",
130
  " # eigensolver=LCAOETDM(),\n",
131
  " # # searchdir_algo={'name': 'l-bfgs-p', 'memory': 10}),\n",
132
  " # occupations={'name': 'fixed-uniform'},\n",
133
  " # mixer={'backend': 'no-mixing'},\n",
134
  " # nbands='nao',\n",
135
- " symmetry={'point_group': False},\n",
136
  " txt=out_dir / 'out.txt',\n",
137
  " convergence={\n",
138
  " 'eigenstates': 1e-5,\n",
@@ -145,12 +354,48 @@
145
  " # 'density': 1.0e-4, # electrons / electron\n",
146
  " # 'eigenstates': 4.0e-8, # eV^2 / electron\n",
147
  " # 'bands': 'occupied'},\n",
 
148
  " \n",
 
 
 
 
149
  " )\n",
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
150
  " # calc.attach(calc.write, 10, restart_fpath, mode='all')\n",
151
  "\n",
152
  " atoms.calc = calc\n",
153
- " \n",
154
  " # cdft = CDFT(calc=calc, atoms=atoms, spinspin_regions= \n",
155
  " # atoms.calc = cdft\n",
156
  "\n",
@@ -163,27 +408,67 @@
163
  " [a/2-r/2, a/2, a/2],\n",
164
  " [a/2+r/2, a/2, a/2],\n",
165
  " ]\n",
166
- " \n",
167
- " # if i > 0: \n",
168
- " # magmoms = atoms.get_magnetic_moments()\n",
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
169
  " # m = min(abs(magmoms[0])*1.2, m)\n",
170
  " # magmoms = magmoms*m/np.abs(magmoms)\n",
171
- " \n",
172
- " atoms.set_initial_magnetic_moments(magmoms)\n",
173
- " \n",
174
- " atoms.set_positions(positions)\n",
175
  "\n",
176
  " e[i] = atoms.get_potential_energy()\n",
177
- " \n",
178
  " atoms.calc.results.update({\n",
179
  " \"forces\": atoms.get_forces()\n",
180
  " })\n",
181
  "\n",
182
- " write(traj_fpath, atoms, append=\"a\")\n",
183
  " except Exception as e:\n",
184
  " print(e)\n"
185
  ]
186
  },
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
187
  {
188
  "cell_type": "code",
189
  "execution_count": null,
@@ -268,11 +553,1949 @@
268
  "name": "python",
269
  "nbconvert_exporter": "python",
270
  "pygments_lexer": "ipython3",
271
- "version": "3.11.8"
272
  },
273
  "widgets": {
274
  "application/vnd.jupyter.widget-state+json": {
275
- "state": {},
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
276
  "version_major": 2,
277
  "version_minor": 0
278
  }
 
14
  "from ase.data import chemical_symbols, covalent_radii, vdw_alvarez\n",
15
  "from ase.parallel import paropen as open\n",
16
  "from gpaw import GPAW, PW, FermiDirac, LCAO\n",
17
+ "# from gpaw.new.ase_interface import GPAW\n",
18
  "from gpaw import Davidson\n",
19
  "from gpaw import Mixer, MixerSum, MixerDif\n",
20
  "from gpaw.directmin.etdm_lcao import LCAOETDM\n",
 
34
  "metadata": {
35
  "tags": []
36
  },
37
+ "outputs": [
38
+ {
39
+ "data": {
40
+ "application/vnd.jupyter.widget-view+json": {
41
+ "model_id": "cf2b43396da34f09b4fa9163b0d268d7",
42
+ "version_major": 2,
43
+ "version_minor": 0
44
+ },
45
+ "text/plain": [
46
+ " 0%| | 0/16 [00:00<?, ?it/s]"
47
+ ]
48
+ },
49
+ "metadata": {},
50
+ "output_type": "display_data"
51
+ },
52
+ {
53
+ "name": "stdout",
54
+ "output_type": "stream",
55
+ "text": [
56
+ "Atoms(symbols='H2', pbc=True, cell=[15.0, 15.001, 15.002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
57
+ ]
58
+ },
59
+ {
60
+ "data": {
61
+ "application/vnd.jupyter.widget-view+json": {
62
+ "model_id": "048104b77fba4550867161794f620d65",
63
+ "version_major": 2,
64
+ "version_minor": 0
65
+ },
66
+ "text/plain": [
67
+ " 0%| | 0/16 [00:00<?, ?it/s]"
68
+ ]
69
+ },
70
+ "metadata": {},
71
+ "output_type": "display_data"
72
+ },
73
+ {
74
+ "name": "stdout",
75
+ "output_type": "stream",
76
+ "text": [
77
+ "Atoms(symbols='C2', pbc=True, cell=[15.0, 15.001, 15.002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
78
+ ]
79
+ },
80
+ {
81
+ "data": {
82
+ "application/vnd.jupyter.widget-view+json": {
83
+ "model_id": "8fa672379414479daa47f8ed7f425379",
84
+ "version_major": 2,
85
+ "version_minor": 0
86
+ },
87
+ "text/plain": [
88
+ " 0%| | 0/22 [00:00<?, ?it/s]"
89
+ ]
90
+ },
91
+ "metadata": {},
92
+ "output_type": "display_data"
93
+ },
94
+ {
95
+ "name": "stdout",
96
+ "output_type": "stream",
97
+ "text": [
98
+ "Atoms(symbols='N2', pbc=True, cell=[15.0, 15.001, 15.002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
99
+ ]
100
+ },
101
+ {
102
+ "data": {
103
+ "application/vnd.jupyter.widget-view+json": {
104
+ "model_id": "1bb32681b918425597e6e4f9c2411c5f",
105
+ "version_major": 2,
106
+ "version_minor": 0
107
+ },
108
+ "text/plain": [
109
+ " 0%| | 0/21 [00:00<?, ?it/s]"
110
+ ]
111
+ },
112
+ "metadata": {},
113
+ "output_type": "display_data"
114
+ },
115
+ {
116
+ "name": "stdout",
117
+ "output_type": "stream",
118
+ "text": [
119
+ "Atoms(symbols='O2', pbc=True, cell=[15.0, 15.001, 15.002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
120
+ ]
121
+ },
122
+ {
123
+ "data": {
124
+ "application/vnd.jupyter.widget-view+json": {
125
+ "model_id": "a754ff99a9e944f5bb77346fa5c7f123",
126
+ "version_major": 2,
127
+ "version_minor": 0
128
+ },
129
+ "text/plain": [
130
+ " 0%| | 0/19 [00:00<?, ?it/s]"
131
+ ]
132
+ },
133
+ "metadata": {},
134
+ "output_type": "display_data"
135
+ },
136
+ {
137
+ "name": "stdout",
138
+ "output_type": "stream",
139
+ "text": [
140
+ "Atoms(symbols='Li2', pbc=True, cell=[15.0, 15.001, 15.002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
141
+ ]
142
+ },
143
+ {
144
+ "data": {
145
+ "application/vnd.jupyter.widget-view+json": {
146
+ "model_id": "a7c3f7819f1b47eea4b42edaac6b1da6",
147
+ "version_major": 2,
148
+ "version_minor": 0
149
+ },
150
+ "text/plain": [
151
+ " 0%| | 0/25 [00:00<?, ?it/s]"
152
+ ]
153
+ },
154
+ "metadata": {},
155
+ "output_type": "display_data"
156
+ },
157
+ {
158
+ "name": "stdout",
159
+ "output_type": "stream",
160
+ "text": [
161
+ "Atoms(symbols='Be2', pbc=True, cell=[15.0, 15.001, 15.002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
162
+ ]
163
+ },
164
+ {
165
+ "data": {
166
+ "application/vnd.jupyter.widget-view+json": {
167
+ "model_id": "5e79b7bc8b4340ff9d35755ba859a2ba",
168
+ "version_major": 2,
169
+ "version_minor": 0
170
+ },
171
+ "text/plain": [
172
+ " 0%| | 0/24 [00:00<?, ?it/s]"
173
+ ]
174
+ },
175
+ "metadata": {},
176
+ "output_type": "display_data"
177
+ },
178
+ {
179
+ "name": "stdout",
180
+ "output_type": "stream",
181
+ "text": [
182
+ "Atoms(symbols='Mg2', pbc=True, cell=[15.562, 15.562999999999999, 15.564], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
183
+ ]
184
+ },
185
+ {
186
+ "data": {
187
+ "application/vnd.jupyter.widget-view+json": {
188
+ "model_id": "43c6a60f2f2040a8a005c462cf36eb02",
189
+ "version_major": 2,
190
+ "version_minor": 0
191
+ },
192
+ "text/plain": [
193
+ " 0%| | 0/30 [00:00<?, ?it/s]"
194
+ ]
195
+ },
196
+ "metadata": {},
197
+ "output_type": "display_data"
198
+ },
199
+ {
200
+ "name": "stdout",
201
+ "output_type": "stream",
202
+ "text": [
203
+ "Atoms(symbols='Na2', pbc=True, cell=[15.5, 15.501, 15.502], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
204
+ ]
205
+ },
206
+ {
207
+ "data": {
208
+ "application/vnd.jupyter.widget-view+json": {
209
+ "model_id": "6568ffaad27a4ce3bb540f1fc3440e10",
210
+ "version_major": 2,
211
+ "version_minor": 0
212
+ },
213
+ "text/plain": [
214
+ " 0%| | 0/28 [00:00<?, ?it/s]"
215
+ ]
216
+ },
217
+ "metadata": {},
218
+ "output_type": "display_data"
219
+ },
220
+ {
221
+ "name": "stdout",
222
+ "output_type": "stream",
223
+ "text": [
224
+ "Atoms(symbols='Cr2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002], initial_magmoms=..., calculator=SinglePointCalculator(...))\n"
225
+ ]
226
+ },
227
+ {
228
+ "data": {
229
+ "application/vnd.jupyter.widget-view+json": {
230
+ "model_id": "03f87ed3d767468fa018b33a57eb94cc",
231
+ "version_major": 2,
232
+ "version_minor": 0
233
+ },
234
+ "text/plain": [
235
+ " 0%| | 0/29 [00:00<?, ?it/s]"
236
+ ]
237
+ },
238
+ "metadata": {},
239
+ "output_type": "display_data"
240
+ }
241
+ ],
242
  "source": [
243
  "\n",
244
  "magnetism = 'NM'\n",
245
  "\n",
246
+ "# for symbol in tqdm(chemical_symbols):\n",
247
+ "for symbol in tqdm(['H', 'C', 'N', 'O', 'Li', 'Be', 'Mg', 'Na', 'Cr', 'Fe', 'Mo', 'Cu', 'B', 'Si', 'As', 'Ge']):\n",
248
  " \n",
249
  " s = set([symbol])\n",
250
  " \n",
 
258
  " rmax = 3.1 * rvdw if not np.isnan(rvdw) else 6\n",
259
  " rstep = 0.2 #if rmin < 1 else 0.4\n",
260
  "\n",
261
+ " a = max(2 * rmax, 15)\n",
262
  "\n",
263
+ " da = symbol + symbol\n",
264
  "\n",
265
+ " # out_dir = Path(str(da + f\"_{magnetism}\"))\n",
266
+ " out_dir = Path(str(da))\n",
267
+ " os.makedirs(out_dir, exist_ok=True)\n",
268
+ "\n",
269
+ " npts = int((rmax - rmin)/rstep)\n",
270
  " rs = np.linspace(rmin, rmax, npts)\n",
271
  " e = np.zeros_like(rs)\n",
272
  "\n",
273
+ " r = rs[-1]\n",
 
 
274
  "\n",
275
+ " positions = [\n",
276
+ " [a/2-r/2, a/2, a/2],\n",
277
+ " [a/2+r/2, a/2, a/2],\n",
278
+ " ]\n",
279
  "\n",
 
 
 
 
280
  " try:\n",
281
+ " element = Element(symbol)\n",
282
  " m = element.valence[1]\n",
283
  " if element.valence == (0, 2):\n",
284
  " m = 0\n",
285
  " except:\n",
286
  " m = 0\n",
287
+ "\n",
288
+ " skip = 0\n",
289
+ "\n",
290
+ " traj_fpath = out_dir / \"PBE.extxyz\"\n",
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
291
  "\n",
292
  " if traj_fpath.exists():\n",
293
  " traj = read(traj_fpath, index=\":\")\n",
 
298
  " atoms = Atoms(\n",
299
  " da, \n",
300
  " positions=positions,\n",
301
+ " # magmoms=magmoms,\n",
302
  " cell=[a, a+0.001, a+0.002], \n",
303
  " pbc=True\n",
304
  " )\n",
305
+ "\n",
306
+ " # if magnetism == 'FM':\n",
307
+ " # if m == 0:\n",
308
+ " # continue\n",
309
+ " # magmoms = [m, m]\n",
310
+ " # elif magnetism == 'AFM':\n",
311
+ " # if m == 0:\n",
312
+ " # continue\n",
313
+ " # magmoms = [m, -m]\n",
314
+ " # elif magnetism == 'NM':\n",
315
+ " # magmoms = [0, 0]\n",
316
+ "\n",
317
+ "\n",
318
+ "\n",
319
  " print(atoms)\n",
320
+ "\n",
321
  " restart_fpath = out_dir / 'restart.gpw'\n",
322
  "\n",
323
  " calc = GPAW(\n",
324
+ " mode=PW(1500),\n",
325
  " xc='PBE',\n",
326
  " spinpol=True,\n",
327
  " # basis='dzp'\n",
 
330
  " # nbands=0 if element.is_noble_gas else '110%',\n",
331
  " hund=False,\n",
332
  " mixer=MixerDif(0.01, 1, 1) if element.is_transition_metal else MixerDif(0.25, 3, 10),\n",
333
+ <<<<<<< Updated upstream
334
  " eigensolver='rmm-diis', #Davidson(3), # This solver can parallelize over bands Davidson(3), #\n",
335
+ =======
336
+ " # eigensolver='rmm-diis', #Davidson(3), # This solver can parallelize over bands Davidson(3), #\n",
337
+ >>>>>>> Stashed changes
338
  " occupations=FermiDirac(0.03, fixmagmom=False), # if not element.is_metal else FermiDirac(0.2, fixmagmom=False),\n",
339
  " # eigensolver=LCAOETDM(),\n",
340
  " # # searchdir_algo={'name': 'l-bfgs-p', 'memory': 10}),\n",
341
  " # occupations={'name': 'fixed-uniform'},\n",
342
  " # mixer={'backend': 'no-mixing'},\n",
343
  " # nbands='nao',\n",
344
+ " symmetry={'point_group': True},\n",
345
  " txt=out_dir / 'out.txt',\n",
346
  " convergence={\n",
347
  " 'eigenstates': 1e-5,\n",
 
354
  " # 'density': 1.0e-4, # electrons / electron\n",
355
  " # 'eigenstates': 4.0e-8, # eV^2 / electron\n",
356
  " # 'bands': 'occupied'},\n",
357
+ <<<<<<< Updated upstream
358
  " \n",
359
+ =======
360
+ " # parallel={'gpu': True},\n",
361
+ " setups='paw' \n",
362
+ >>>>>>> Stashed changes
363
  " )\n",
364
+ " # calc = GPAW(\n",
365
+ " # mode='pw', #PW(1500),\n",
366
+ " # xc='PBE',\n",
367
+ " # # spinpol=True,\n",
368
+ " # # basis='szp(dzp)',\n",
369
+ " # # h=0.25,\n",
370
+ " # # nbands=0 if element.is_noble_gas else '110%',\n",
371
+ " # hund=False,\n",
372
+ " # # mixer=MixerDif(0.01, 1, 1) if element.is_transition_metal else MixerDif(0.25, 3, 10),\n",
373
+ " # # eigensolver='rmm-diis', #Davidson(3), # This solver can parallelize over bands Davidson(3), #\n",
374
+ " # # occupations=FermiDirac(0.01, fixmagmom=False), # if not element.is_metal else FermiDirac(0.2, fixmagmom=False),\n",
375
+ " # # eigensolver=LCAOETDM(),\n",
376
+ " # # # searchdir_algo={'name': 'l-bfgs-p', 'memory': 10}),\n",
377
+ " # # occupations={'name': 'fixed-uniform'},\n",
378
+ " # # mixer={'backend': 'no-mixing'},\n",
379
+ " # # nbands='nao',\n",
380
+ " # # symmetry={'point_group': True},\n",
381
+ " # txt=out_dir / 'out.txt',\n",
382
+ " # convergence={\n",
383
+ " # 'eigenstates': 1e-5,\n",
384
+ " # 'density': 5e-3,\n",
385
+ " # 'energy': 5e-4,\n",
386
+ " # # 'bands': 4\n",
387
+ " # },\n",
388
+ " # # {'energy': 0.0005, # eV / electron\n",
389
+ " # # 'density': 1.0e-4, # electrons / electron\n",
390
+ " # # 'eigenstates': 4.0e-8, # eV^2 / electron\n",
391
+ " # # 'bands': 'occupied'},\n",
392
+ " # parallel={'gpu': True},\n",
393
+ " # setups='paw'\n",
394
+ " # )\n",
395
  " # calc.attach(calc.write, 10, restart_fpath, mode='all')\n",
396
  "\n",
397
  " atoms.calc = calc\n",
398
+ "\n",
399
  " # cdft = CDFT(calc=calc, atoms=atoms, spinspin_regions= \n",
400
  " # atoms.calc = cdft\n",
401
  "\n",
 
408
  " [a/2-r/2, a/2, a/2],\n",
409
  " [a/2+r/2, a/2, a/2],\n",
410
  " ]\n",
411
+ "\n",
412
+ " atoms.set_positions(positions)\n",
413
+ "\n",
414
+ " if i == 0:\n",
415
+ " fm_magmoms = [m, m]\n",
416
+ " atoms.set_initial_magnetic_moments(fm_magmoms) \n",
417
+ " fm_energy = atoms.get_potential_energy()\n",
418
+ " # shutil.move(out_dir / \"WAVECAR\", out_dir / \"WAVECAR_FM\")\n",
419
+ "\n",
420
+ " afm_magmoms = [m, -m]\n",
421
+ " atoms.set_initial_magnetic_moments(afm_magmoms) \n",
422
+ " afm_energy = atoms.get_potential_energy()\n",
423
+ " # shutil.move(out_dir / \"WAVECAR\", out_dir / \"WAVECAR_AFM\")\n",
424
+ "\n",
425
+ " if fm_energy <= afm_energy:\n",
426
+ " magmoms = fm_magmoms\n",
427
+ " # atoms.set_initial_magnetic_moments(magmoms) \n",
428
+ " # shutil.move(out_dir / \"WAVECAR_FM\", out_dir / \"WAVECAR\") \n",
429
+ " else:\n",
430
+ " magmoms = afm_magmoms\n",
431
+ " # atoms.set_initial_magnetic_moments(magmoms)\n",
432
+ " # shutil.move(out_dir / \"WAVECAR_AFM\", out_dir / \"WAVECAR\")\n",
433
+ "\n",
434
+ " if i > 0: \n",
435
+ " magmoms = atoms.get_magnetic_moments()\n",
436
+ "\n",
437
+ " atoms.set_initial_magnetic_moments(magmoms)\n",
438
  " # m = min(abs(magmoms[0])*1.2, m)\n",
439
  " # magmoms = magmoms*m/np.abs(magmoms)\n",
 
 
 
 
440
  "\n",
441
  " e[i] = atoms.get_potential_energy()\n",
442
+ "\n",
443
  " atoms.calc.results.update({\n",
444
  " \"forces\": atoms.get_forces()\n",
445
  " })\n",
446
  "\n",
447
+ " write(traj_fpath, atoms, append=True)\n",
448
  " except Exception as e:\n",
449
  " print(e)\n"
450
  ]
451
  },
452
+ {
453
+ "cell_type": "code",
454
+ "execution_count": 13,
455
+ "id": "06118461-8db9-49f0-8aae-2150146ab9b5",
456
+ "metadata": {
457
+ "tags": []
458
+ },
459
+ "outputs": [
460
+ {
461
+ "name": "stdout",
462
+ "output_type": "stream",
463
+ "text": [
464
+ "\n"
465
+ ]
466
+ }
467
+ ],
468
+ "source": [
469
+ "!echo $GPAW_NEW"
470
+ ]
471
+ },
472
  {
473
  "cell_type": "code",
474
  "execution_count": null,
 
553
  "name": "python",
554
  "nbconvert_exporter": "python",
555
  "pygments_lexer": "ipython3",
556
+ "version": "3.11.10"
557
  },
558
  "widgets": {
559
  "application/vnd.jupyter.widget-state+json": {
560
+ "state": {
561
+ "019efd3abfaf449f90bc4e2419e97d84": {
562
+ "model_module": "@jupyter-widgets/controls",
563
+ "model_module_version": "2.0.0",
564
+ "model_name": "FloatProgressModel",
565
+ "state": {
566
+ "bar_style": "success",
567
+ "layout": "IPY_MODEL_295482d5db12405c806572738cbff31e",
568
+ "max": 22,
569
+ "style": "IPY_MODEL_e09a0c50b3bb4e2ebaba70054dcbbedb",
570
+ "value": 22
571
+ }
572
+ },
573
+ "0325659ee95e49a5b91b3b5d00ed7438": {
574
+ "model_module": "@jupyter-widgets/controls",
575
+ "model_module_version": "2.0.0",
576
+ "model_name": "FloatProgressModel",
577
+ "state": {
578
+ "bar_style": "danger",
579
+ "layout": "IPY_MODEL_74c767383218458094552abeda7cf5a8",
580
+ "max": 16,
581
+ "style": "IPY_MODEL_b9c8d4aba50241e4873535d5253bc431",
582
+ "value": 8
583
+ }
584
+ },
585
+ "03a04053ba144fb4b307d6bcc564b412": {
586
+ "model_module": "@jupyter-widgets/base",
587
+ "model_module_version": "2.0.0",
588
+ "model_name": "LayoutModel",
589
+ "state": {}
590
+ },
591
+ "03f87ed3d767468fa018b33a57eb94cc": {
592
+ "model_module": "@jupyter-widgets/controls",
593
+ "model_module_version": "2.0.0",
594
+ "model_name": "HBoxModel",
595
+ "state": {
596
+ "children": [
597
+ "IPY_MODEL_7a1b1f4cbceb41e09dad9b8724d74046",
598
+ "IPY_MODEL_0a0e4f0e284c4e6a8b4c6ecfd884fc1a",
599
+ "IPY_MODEL_06455df8a89646fa993fee1979052f1e"
600
+ ],
601
+ "layout": "IPY_MODEL_73bc039f53694da9ab33d38f3105ff84"
602
+ }
603
+ },
604
+ "048104b77fba4550867161794f620d65": {
605
+ "model_module": "@jupyter-widgets/controls",
606
+ "model_module_version": "2.0.0",
607
+ "model_name": "HBoxModel",
608
+ "state": {
609
+ "children": [
610
+ "IPY_MODEL_293e634149a84e368597d71b93e9028d",
611
+ "IPY_MODEL_080c0fd5c655426d8cb7d76ac45300e9",
612
+ "IPY_MODEL_a38e0664f6244c998579aa13a2ae30fe"
613
+ ],
614
+ "layout": "IPY_MODEL_d854a6aa89aa4b0b85b74e6571610fa5"
615
+ }
616
+ },
617
+ "05222193081f48b9be6bfc7d641ebb74": {
618
+ "model_module": "@jupyter-widgets/controls",
619
+ "model_module_version": "2.0.0",
620
+ "model_name": "FloatProgressModel",
621
+ "state": {
622
+ "bar_style": "success",
623
+ "layout": "IPY_MODEL_17a3ef38fb2247309b10e3ceb637b3a3",
624
+ "max": 16,
625
+ "style": "IPY_MODEL_a8c890c01841474aa7bc13026223fb0f",
626
+ "value": 16
627
+ }
628
+ },
629
+ "05ed74a6ba944337bebcb2fac08c00de": {
630
+ "model_module": "@jupyter-widgets/controls",
631
+ "model_module_version": "2.0.0",
632
+ "model_name": "FloatProgressModel",
633
+ "state": {
634
+ "bar_style": "danger",
635
+ "layout": "IPY_MODEL_2a9e6e02eea34005972127793e52a1b9",
636
+ "max": 29,
637
+ "style": "IPY_MODEL_1ff383b756164e788e5e03be30f715a1",
638
+ "value": 3
639
+ }
640
+ },
641
+ "06455df8a89646fa993fee1979052f1e": {
642
+ "model_module": "@jupyter-widgets/controls",
643
+ "model_module_version": "2.0.0",
644
+ "model_name": "HTMLModel",
645
+ "state": {
646
+ "layout": "IPY_MODEL_7fa6e2baf01f48758b14ecff82b6b66a",
647
+ "style": "IPY_MODEL_c080db3fe74a4fddad2f70f4c3b066c9",
648
+ "value": " 0/29 [00:00&lt;?, ?it/s]"
649
+ }
650
+ },
651
+ "064928844e9a4e7e922d917d81e44ff8": {
652
+ "model_module": "@jupyter-widgets/base",
653
+ "model_module_version": "2.0.0",
654
+ "model_name": "LayoutModel",
655
+ "state": {}
656
+ },
657
+ "068d7d8108c54a5b811dffcfaf40239e": {
658
+ "model_module": "@jupyter-widgets/controls",
659
+ "model_module_version": "2.0.0",
660
+ "model_name": "FloatProgressModel",
661
+ "state": {
662
+ "bar_style": "success",
663
+ "layout": "IPY_MODEL_8b6f74e2cce947dbba9ffcdc474f7266",
664
+ "max": 28,
665
+ "style": "IPY_MODEL_9bfc0fbbe907411682d8f6fbd3ff3b5c",
666
+ "value": 28
667
+ }
668
+ },
669
+ "070a3885f56e4c868105e1890b6e22c6": {
670
+ "model_module": "@jupyter-widgets/controls",
671
+ "model_module_version": "2.0.0",
672
+ "model_name": "ProgressStyleModel",
673
+ "state": {
674
+ "description_width": ""
675
+ }
676
+ },
677
+ "080c0fd5c655426d8cb7d76ac45300e9": {
678
+ "model_module": "@jupyter-widgets/controls",
679
+ "model_module_version": "2.0.0",
680
+ "model_name": "FloatProgressModel",
681
+ "state": {
682
+ "bar_style": "success",
683
+ "layout": "IPY_MODEL_62719a7465b345979bb2459d04cebef4",
684
+ "max": 16,
685
+ "style": "IPY_MODEL_d4eab8e28aea4048b6742decdc83b75c",
686
+ "value": 16
687
+ }
688
+ },
689
+ "0a0e4f0e284c4e6a8b4c6ecfd884fc1a": {
690
+ "model_module": "@jupyter-widgets/controls",
691
+ "model_module_version": "2.0.0",
692
+ "model_name": "FloatProgressModel",
693
+ "state": {
694
+ "layout": "IPY_MODEL_03a04053ba144fb4b307d6bcc564b412",
695
+ "max": 29,
696
+ "style": "IPY_MODEL_89a35e74cfa549818bc55c018ec41b3c"
697
+ }
698
+ },
699
+ "0b1640f03887470d8db0697f71b279a5": {
700
+ "model_module": "@jupyter-widgets/base",
701
+ "model_module_version": "2.0.0",
702
+ "model_name": "LayoutModel",
703
+ "state": {}
704
+ },
705
+ "0cb5caf71dc4422ba63c318519d70091": {
706
+ "model_module": "@jupyter-widgets/controls",
707
+ "model_module_version": "2.0.0",
708
+ "model_name": "FloatProgressModel",
709
+ "state": {
710
+ "bar_style": "success",
711
+ "layout": "IPY_MODEL_0dec17085c864428820c8f9fd5bfd882",
712
+ "max": 25,
713
+ "style": "IPY_MODEL_070a3885f56e4c868105e1890b6e22c6",
714
+ "value": 25
715
+ }
716
+ },
717
+ "0cf24b3f362a423f9ec09410b2da7ab9": {
718
+ "model_module": "@jupyter-widgets/controls",
719
+ "model_module_version": "2.0.0",
720
+ "model_name": "HTMLStyleModel",
721
+ "state": {
722
+ "description_width": "",
723
+ "font_size": null,
724
+ "text_color": null
725
+ }
726
+ },
727
+ "0dc8cccaddd3466685f62cf530a2e32d": {
728
+ "model_module": "@jupyter-widgets/base",
729
+ "model_module_version": "2.0.0",
730
+ "model_name": "LayoutModel",
731
+ "state": {}
732
+ },
733
+ "0dec17085c864428820c8f9fd5bfd882": {
734
+ "model_module": "@jupyter-widgets/base",
735
+ "model_module_version": "2.0.0",
736
+ "model_name": "LayoutModel",
737
+ "state": {}
738
+ },
739
+ "1191615f21194ca48fb25f9533117b87": {
740
+ "model_module": "@jupyter-widgets/base",
741
+ "model_module_version": "2.0.0",
742
+ "model_name": "LayoutModel",
743
+ "state": {}
744
+ },
745
+ "12b05791535a4222830d69a025e7c76f": {
746
+ "model_module": "@jupyter-widgets/controls",
747
+ "model_module_version": "2.0.0",
748
+ "model_name": "HTMLModel",
749
+ "state": {
750
+ "layout": "IPY_MODEL_56f11c401d9749df8743fd8126f2e376",
751
+ "style": "IPY_MODEL_95b437973d1f40acb2d0cfeba75893bc",
752
+ "value": " 44%"
753
+ }
754
+ },
755
+ "13f57927f07149a3b5eaee9a4de745fc": {
756
+ "model_module": "@jupyter-widgets/base",
757
+ "model_module_version": "2.0.0",
758
+ "model_name": "LayoutModel",
759
+ "state": {}
760
+ },
761
+ "175f4a5c23fd4e33839d75ea09bd0b63": {
762
+ "model_module": "@jupyter-widgets/controls",
763
+ "model_module_version": "2.0.0",
764
+ "model_name": "FloatProgressModel",
765
+ "state": {
766
+ "bar_style": "success",
767
+ "layout": "IPY_MODEL_2524bedd5427411a9190237d797e2185",
768
+ "max": 24,
769
+ "style": "IPY_MODEL_1ddb98b8b01045ca839a725f3d7940b4",
770
+ "value": 24
771
+ }
772
+ },
773
+ "17a3ef38fb2247309b10e3ceb637b3a3": {
774
+ "model_module": "@jupyter-widgets/base",
775
+ "model_module_version": "2.0.0",
776
+ "model_name": "LayoutModel",
777
+ "state": {}
778
+ },
779
+ "1b5af72876ef4a4ea02b42370d798860": {
780
+ "model_module": "@jupyter-widgets/controls",
781
+ "model_module_version": "2.0.0",
782
+ "model_name": "HTMLStyleModel",
783
+ "state": {
784
+ "description_width": "",
785
+ "font_size": null,
786
+ "text_color": null
787
+ }
788
+ },
789
+ "1bb32681b918425597e6e4f9c2411c5f": {
790
+ "model_module": "@jupyter-widgets/controls",
791
+ "model_module_version": "2.0.0",
792
+ "model_name": "HBoxModel",
793
+ "state": {
794
+ "children": [
795
+ "IPY_MODEL_80b54d27120c4447b7b71e3cfd236efd",
796
+ "IPY_MODEL_a0a18912938849328eaeed3a3b56e568",
797
+ "IPY_MODEL_fe1e85dd7119422a89688939420ae705"
798
+ ],
799
+ "layout": "IPY_MODEL_41d948f60f0e4c64bfa963937192ff05"
800
+ }
801
+ },
802
+ "1ddb98b8b01045ca839a725f3d7940b4": {
803
+ "model_module": "@jupyter-widgets/controls",
804
+ "model_module_version": "2.0.0",
805
+ "model_name": "ProgressStyleModel",
806
+ "state": {
807
+ "description_width": ""
808
+ }
809
+ },
810
+ "1ff383b756164e788e5e03be30f715a1": {
811
+ "model_module": "@jupyter-widgets/controls",
812
+ "model_module_version": "2.0.0",
813
+ "model_name": "ProgressStyleModel",
814
+ "state": {
815
+ "description_width": ""
816
+ }
817
+ },
818
+ "201b9069e1134d5fa0cea2fa6270c27f": {
819
+ "model_module": "@jupyter-widgets/controls",
820
+ "model_module_version": "2.0.0",
821
+ "model_name": "HTMLModel",
822
+ "state": {
823
+ "layout": "IPY_MODEL_a010f8415b9140fd9851f8976fa1b01a",
824
+ "style": "IPY_MODEL_e8bc898cab2647f99dc9e0276a4c5802",
825
+ "value": "100%"
826
+ }
827
+ },
828
+ "2524bedd5427411a9190237d797e2185": {
829
+ "model_module": "@jupyter-widgets/base",
830
+ "model_module_version": "2.0.0",
831
+ "model_name": "LayoutModel",
832
+ "state": {}
833
+ },
834
+ "25dd92e9748b478586a15a3b2115b106": {
835
+ "model_module": "@jupyter-widgets/base",
836
+ "model_module_version": "2.0.0",
837
+ "model_name": "LayoutModel",
838
+ "state": {}
839
+ },
840
+ "293e634149a84e368597d71b93e9028d": {
841
+ "model_module": "@jupyter-widgets/controls",
842
+ "model_module_version": "2.0.0",
843
+ "model_name": "HTMLModel",
844
+ "state": {
845
+ "layout": "IPY_MODEL_83fb5c716e7f4ca0bd2f957f71bd76c3",
846
+ "style": "IPY_MODEL_cba3272c3ca04cc6b44412aeb7b03d6e",
847
+ "value": "100%"
848
+ }
849
+ },
850
+ "295482d5db12405c806572738cbff31e": {
851
+ "model_module": "@jupyter-widgets/base",
852
+ "model_module_version": "2.0.0",
853
+ "model_name": "LayoutModel",
854
+ "state": {}
855
+ },
856
+ "2a9e6e02eea34005972127793e52a1b9": {
857
+ "model_module": "@jupyter-widgets/base",
858
+ "model_module_version": "2.0.0",
859
+ "model_name": "LayoutModel",
860
+ "state": {}
861
+ },
862
+ "2b8f557e0a9d44a4916ae94e68829d91": {
863
+ "model_module": "@jupyter-widgets/controls",
864
+ "model_module_version": "2.0.0",
865
+ "model_name": "HBoxModel",
866
+ "state": {
867
+ "children": [
868
+ "IPY_MODEL_9cafe2f9352e4142aaa6aae33fd113fe",
869
+ "IPY_MODEL_90daa5625664457289fda9a570b1399e",
870
+ "IPY_MODEL_77f335d26be2432397efb1303bb698c1"
871
+ ],
872
+ "layout": "IPY_MODEL_933323d0cd844d7eae9b833c9bfcbc7a"
873
+ }
874
+ },
875
+ "2f86f510a39f4e00be046ec19b1e43d8": {
876
+ "model_module": "@jupyter-widgets/base",
877
+ "model_module_version": "2.0.0",
878
+ "model_name": "LayoutModel",
879
+ "state": {}
880
+ },
881
+ "310133afa8104798a90c9518716b96dc": {
882
+ "model_module": "@jupyter-widgets/base",
883
+ "model_module_version": "2.0.0",
884
+ "model_name": "LayoutModel",
885
+ "state": {}
886
+ },
887
+ "31aacb49170c41faac563c20843afc7a": {
888
+ "model_module": "@jupyter-widgets/base",
889
+ "model_module_version": "2.0.0",
890
+ "model_name": "LayoutModel",
891
+ "state": {}
892
+ },
893
+ "31ee00614a4b4fefb4809515404b87c6": {
894
+ "model_module": "@jupyter-widgets/controls",
895
+ "model_module_version": "2.0.0",
896
+ "model_name": "ProgressStyleModel",
897
+ "state": {
898
+ "description_width": ""
899
+ }
900
+ },
901
+ "322d906591404273865850242dd3b52a": {
902
+ "model_module": "@jupyter-widgets/controls",
903
+ "model_module_version": "2.0.0",
904
+ "model_name": "FloatProgressModel",
905
+ "state": {
906
+ "bar_style": "success",
907
+ "layout": "IPY_MODEL_60bd806842d64d68bf497250d9782f23",
908
+ "max": 24,
909
+ "style": "IPY_MODEL_63c86c8b3ccc424f9227cf7a02e0abb2",
910
+ "value": 24
911
+ }
912
+ },
913
+ "332c34d536a54480a2c12968458c52e6": {
914
+ "model_module": "@jupyter-widgets/controls",
915
+ "model_module_version": "2.0.0",
916
+ "model_name": "HTMLStyleModel",
917
+ "state": {
918
+ "description_width": "",
919
+ "font_size": null,
920
+ "text_color": null
921
+ }
922
+ },
923
+ "3a82b029a4f7464d96fd6d533ddebfe4": {
924
+ "model_module": "@jupyter-widgets/controls",
925
+ "model_module_version": "2.0.0",
926
+ "model_name": "HTMLModel",
927
+ "state": {
928
+ "layout": "IPY_MODEL_d51f5d6d7b414d9e9fa1bdc59f1fed40",
929
+ "style": "IPY_MODEL_6873664e4ee749ee91a1955d9d7a3a5e",
930
+ "value": "100%"
931
+ }
932
+ },
933
+ "3b1bc675acca4abb806a7370b81a0f80": {
934
+ "model_module": "@jupyter-widgets/controls",
935
+ "model_module_version": "2.0.0",
936
+ "model_name": "HTMLStyleModel",
937
+ "state": {
938
+ "description_width": "",
939
+ "font_size": null,
940
+ "text_color": null
941
+ }
942
+ },
943
+ "3dd67e3cdbfb43c2972f6cd90621d43d": {
944
+ "model_module": "@jupyter-widgets/controls",
945
+ "model_module_version": "2.0.0",
946
+ "model_name": "HTMLStyleModel",
947
+ "state": {
948
+ "description_width": "",
949
+ "font_size": null,
950
+ "text_color": null
951
+ }
952
+ },
953
+ "3f0ac448c3c34e0d8b123118eb7933aa": {
954
+ "model_module": "@jupyter-widgets/controls",
955
+ "model_module_version": "2.0.0",
956
+ "model_name": "HTMLStyleModel",
957
+ "state": {
958
+ "description_width": "",
959
+ "font_size": null,
960
+ "text_color": null
961
+ }
962
+ },
963
+ "3f64ef306500456db218c844a340f0bf": {
964
+ "model_module": "@jupyter-widgets/controls",
965
+ "model_module_version": "2.0.0",
966
+ "model_name": "HTMLStyleModel",
967
+ "state": {
968
+ "description_width": "",
969
+ "font_size": null,
970
+ "text_color": null
971
+ }
972
+ },
973
+ "404225735437479eb515d35385c64566": {
974
+ "model_module": "@jupyter-widgets/controls",
975
+ "model_module_version": "2.0.0",
976
+ "model_name": "FloatProgressModel",
977
+ "state": {
978
+ "layout": "IPY_MODEL_6bda5d4f28994279bee7738cfa44b4fd",
979
+ "max": 16,
980
+ "style": "IPY_MODEL_71fd39baf4074c9e8179af717aeaf2db",
981
+ "value": 7
982
+ }
983
+ },
984
+ "41d948f60f0e4c64bfa963937192ff05": {
985
+ "model_module": "@jupyter-widgets/base",
986
+ "model_module_version": "2.0.0",
987
+ "model_name": "LayoutModel",
988
+ "state": {}
989
+ },
990
+ "43c6a60f2f2040a8a005c462cf36eb02": {
991
+ "model_module": "@jupyter-widgets/controls",
992
+ "model_module_version": "2.0.0",
993
+ "model_name": "HBoxModel",
994
+ "state": {
995
+ "children": [
996
+ "IPY_MODEL_50cb1dd6ac2b4816991021e7354707fa",
997
+ "IPY_MODEL_72ea9ce39e954fb88be19c28273e595d",
998
+ "IPY_MODEL_9ec6a648dab147cf9a909aadab83e895"
999
+ ],
1000
+ "layout": "IPY_MODEL_31aacb49170c41faac563c20843afc7a"
1001
+ }
1002
+ },
1003
+ "467b0af2f3a14af783422d4c1ffe2e37": {
1004
+ "model_module": "@jupyter-widgets/base",
1005
+ "model_module_version": "2.0.0",
1006
+ "model_name": "LayoutModel",
1007
+ "state": {}
1008
+ },
1009
+ "4a33b3716b0941c3b586ee9b92fe0d58": {
1010
+ "model_module": "@jupyter-widgets/controls",
1011
+ "model_module_version": "2.0.0",
1012
+ "model_name": "HTMLModel",
1013
+ "state": {
1014
+ "layout": "IPY_MODEL_8172ee05551d4cdb8b1ce670be6df434",
1015
+ "style": "IPY_MODEL_959ee0a159654724a2145eb8c9d084b9",
1016
+ "value": " 50%"
1017
+ }
1018
+ },
1019
+ "4dae4e3e455443b8a5ea8bb0e38abc38": {
1020
+ "model_module": "@jupyter-widgets/controls",
1021
+ "model_module_version": "2.0.0",
1022
+ "model_name": "HTMLModel",
1023
+ "state": {
1024
+ "layout": "IPY_MODEL_e172dd2b27b9474fafa071ebd346e6fd",
1025
+ "style": "IPY_MODEL_e4de6f7c9c8c4afdb2c3bdeb5a1da73e",
1026
+ "value": " 24/24 [00:00&lt;00:00, 6216.85it/s]"
1027
+ }
1028
+ },
1029
+ "4ee066ad5f4d402ea048da9e8e768d77": {
1030
+ "model_module": "@jupyter-widgets/controls",
1031
+ "model_module_version": "2.0.0",
1032
+ "model_name": "HBoxModel",
1033
+ "state": {
1034
+ "children": [
1035
+ "IPY_MODEL_af105a5a9c654af89e361df4a79a8b18",
1036
+ "IPY_MODEL_daf6d481c6ed4a13895c775d822d0242",
1037
+ "IPY_MODEL_50f5402ab36c4cd0857b5e96a7eeb30f"
1038
+ ],
1039
+ "layout": "IPY_MODEL_a52771b4ba7a4d5dbc3fa3171beb8bc1"
1040
+ }
1041
+ },
1042
+ "50a9ac56cb7b4b47a1ec4bec6c8f1b9f": {
1043
+ "model_module": "@jupyter-widgets/controls",
1044
+ "model_module_version": "2.0.0",
1045
+ "model_name": "HTMLStyleModel",
1046
+ "state": {
1047
+ "description_width": "",
1048
+ "font_size": null,
1049
+ "text_color": null
1050
+ }
1051
+ },
1052
+ "50cb1dd6ac2b4816991021e7354707fa": {
1053
+ "model_module": "@jupyter-widgets/controls",
1054
+ "model_module_version": "2.0.0",
1055
+ "model_name": "HTMLModel",
1056
+ "state": {
1057
+ "layout": "IPY_MODEL_8f389f61d8574799be79de57b9da9c7f",
1058
+ "style": "IPY_MODEL_68c71b79cde946048532cb1745de0162",
1059
+ "value": "100%"
1060
+ }
1061
+ },
1062
+ "50f5402ab36c4cd0857b5e96a7eeb30f": {
1063
+ "model_module": "@jupyter-widgets/controls",
1064
+ "model_module_version": "2.0.0",
1065
+ "model_name": "HTMLModel",
1066
+ "state": {
1067
+ "layout": "IPY_MODEL_0dc8cccaddd3466685f62cf530a2e32d",
1068
+ "style": "IPY_MODEL_af0f83766b264249b04fe32a9c278013",
1069
+ "value": " 30/30 [00:00&lt;00:00, 6255.49it/s]"
1070
+ }
1071
+ },
1072
+ "52d1c4450d2c482a81be7167674e59fd": {
1073
+ "model_module": "@jupyter-widgets/controls",
1074
+ "model_module_version": "2.0.0",
1075
+ "model_name": "HTMLModel",
1076
+ "state": {
1077
+ "layout": "IPY_MODEL_0b1640f03887470d8db0697f71b279a5",
1078
+ "style": "IPY_MODEL_bdcb506bd5304193898a0d69b84696b4",
1079
+ "value": " 28/28 [00:00&lt;00:00, 6071.47it/s]"
1080
+ }
1081
+ },
1082
+ "532d767b9d3b4a11a17dce8f1688ed9b": {
1083
+ "model_module": "@jupyter-widgets/controls",
1084
+ "model_module_version": "2.0.0",
1085
+ "model_name": "ProgressStyleModel",
1086
+ "state": {
1087
+ "description_width": ""
1088
+ }
1089
+ },
1090
+ "53a8a534e65c49ea95f28c4383c62e77": {
1091
+ "model_module": "@jupyter-widgets/controls",
1092
+ "model_module_version": "2.0.0",
1093
+ "model_name": "HTMLModel",
1094
+ "state": {
1095
+ "layout": "IPY_MODEL_d20a28ec1fa5450aaa3116f57a4969f2",
1096
+ "style": "IPY_MODEL_e7a0e0cbfdb44f8ebaaab4898eb7e5bb",
1097
+ "value": " 7/16 [00:14&lt;00:00, 36.25it/s]"
1098
+ }
1099
+ },
1100
+ "56acbad3ec18465389c8084e847b5d1e": {
1101
+ "model_module": "@jupyter-widgets/controls",
1102
+ "model_module_version": "2.0.0",
1103
+ "model_name": "HTMLModel",
1104
+ "state": {
1105
+ "layout": "IPY_MODEL_310133afa8104798a90c9518716b96dc",
1106
+ "style": "IPY_MODEL_cd244af01c3e4707a75fa3427199f298",
1107
+ "value": "100%"
1108
+ }
1109
+ },
1110
+ "56d7aab73ad546698d12e1190ebf89d3": {
1111
+ "model_module": "@jupyter-widgets/controls",
1112
+ "model_module_version": "2.0.0",
1113
+ "model_name": "HTMLStyleModel",
1114
+ "state": {
1115
+ "description_width": "",
1116
+ "font_size": null,
1117
+ "text_color": null
1118
+ }
1119
+ },
1120
+ "56f11c401d9749df8743fd8126f2e376": {
1121
+ "model_module": "@jupyter-widgets/base",
1122
+ "model_module_version": "2.0.0",
1123
+ "model_name": "LayoutModel",
1124
+ "state": {}
1125
+ },
1126
+ "57b5d706248f4a048a0840b13eab6933": {
1127
+ "model_module": "@jupyter-widgets/base",
1128
+ "model_module_version": "2.0.0",
1129
+ "model_name": "LayoutModel",
1130
+ "state": {}
1131
+ },
1132
+ "58075d0c5c1d431dba009b2e92efb09b": {
1133
+ "model_module": "@jupyter-widgets/base",
1134
+ "model_module_version": "2.0.0",
1135
+ "model_name": "LayoutModel",
1136
+ "state": {}
1137
+ },
1138
+ "59e96468b0ab4f2daf3ba677a2af75be": {
1139
+ "model_module": "@jupyter-widgets/base",
1140
+ "model_module_version": "2.0.0",
1141
+ "model_name": "LayoutModel",
1142
+ "state": {}
1143
+ },
1144
+ "5b762a3b8d8c408f881e23040afe9d4d": {
1145
+ "model_module": "@jupyter-widgets/base",
1146
+ "model_module_version": "2.0.0",
1147
+ "model_name": "LayoutModel",
1148
+ "state": {}
1149
+ },
1150
+ "5cd1c2a9176243b89760cfdc3370846a": {
1151
+ "model_module": "@jupyter-widgets/controls",
1152
+ "model_module_version": "2.0.0",
1153
+ "model_name": "FloatProgressModel",
1154
+ "state": {
1155
+ "bar_style": "success",
1156
+ "layout": "IPY_MODEL_a7bc7584ec024e2caaefcd0e230540b6",
1157
+ "max": 19,
1158
+ "style": "IPY_MODEL_804fc20e748c49328ed856d47b7d19ea",
1159
+ "value": 19
1160
+ }
1161
+ },
1162
+ "5d5b786ef5824065bbaf0ade2f10ff97": {
1163
+ "model_module": "@jupyter-widgets/base",
1164
+ "model_module_version": "2.0.0",
1165
+ "model_name": "LayoutModel",
1166
+ "state": {}
1167
+ },
1168
+ "5e79b7bc8b4340ff9d35755ba859a2ba": {
1169
+ "model_module": "@jupyter-widgets/controls",
1170
+ "model_module_version": "2.0.0",
1171
+ "model_name": "HBoxModel",
1172
+ "state": {
1173
+ "children": [
1174
+ "IPY_MODEL_63b8750d1dff48e78a596175378f9376",
1175
+ "IPY_MODEL_322d906591404273865850242dd3b52a",
1176
+ "IPY_MODEL_a8c6939262b640b6b530e8c76959868f"
1177
+ ],
1178
+ "layout": "IPY_MODEL_58075d0c5c1d431dba009b2e92efb09b"
1179
+ }
1180
+ },
1181
+ "608808626eae492fa91b0d68f47dff04": {
1182
+ "model_module": "@jupyter-widgets/base",
1183
+ "model_module_version": "2.0.0",
1184
+ "model_name": "LayoutModel",
1185
+ "state": {}
1186
+ },
1187
+ "60b697fdd03448cca047db6230e0f5a9": {
1188
+ "model_module": "@jupyter-widgets/base",
1189
+ "model_module_version": "2.0.0",
1190
+ "model_name": "LayoutModel",
1191
+ "state": {}
1192
+ },
1193
+ "60bd806842d64d68bf497250d9782f23": {
1194
+ "model_module": "@jupyter-widgets/base",
1195
+ "model_module_version": "2.0.0",
1196
+ "model_name": "LayoutModel",
1197
+ "state": {}
1198
+ },
1199
+ "62719a7465b345979bb2459d04cebef4": {
1200
+ "model_module": "@jupyter-widgets/base",
1201
+ "model_module_version": "2.0.0",
1202
+ "model_name": "LayoutModel",
1203
+ "state": {}
1204
+ },
1205
+ "63083946b8b84267b420430d950b1930": {
1206
+ "model_module": "@jupyter-widgets/base",
1207
+ "model_module_version": "2.0.0",
1208
+ "model_name": "LayoutModel",
1209
+ "state": {}
1210
+ },
1211
+ "633906c1efea4d78b6d3c80c8dabe668": {
1212
+ "model_module": "@jupyter-widgets/controls",
1213
+ "model_module_version": "2.0.0",
1214
+ "model_name": "HTMLStyleModel",
1215
+ "state": {
1216
+ "description_width": "",
1217
+ "font_size": null,
1218
+ "text_color": null
1219
+ }
1220
+ },
1221
+ "63b8750d1dff48e78a596175378f9376": {
1222
+ "model_module": "@jupyter-widgets/controls",
1223
+ "model_module_version": "2.0.0",
1224
+ "model_name": "HTMLModel",
1225
+ "state": {
1226
+ "layout": "IPY_MODEL_5b762a3b8d8c408f881e23040afe9d4d",
1227
+ "style": "IPY_MODEL_dfc93a33fc944a93a224115c6b51164d",
1228
+ "value": "100%"
1229
+ }
1230
+ },
1231
+ "63c86c8b3ccc424f9227cf7a02e0abb2": {
1232
+ "model_module": "@jupyter-widgets/controls",
1233
+ "model_module_version": "2.0.0",
1234
+ "model_name": "ProgressStyleModel",
1235
+ "state": {
1236
+ "description_width": ""
1237
+ }
1238
+ },
1239
+ "647972b9d960422db9c8fd95cdfe4535": {
1240
+ "model_module": "@jupyter-widgets/controls",
1241
+ "model_module_version": "2.0.0",
1242
+ "model_name": "HTMLModel",
1243
+ "state": {
1244
+ "layout": "IPY_MODEL_b3141d40ec414bb7b062ec6a624a582b",
1245
+ "style": "IPY_MODEL_fe5718022ac24b5b9a0955ca9c48dad1",
1246
+ "value": "100%"
1247
+ }
1248
+ },
1249
+ "64cc1c7586df4f8aba71918709f35f44": {
1250
+ "model_module": "@jupyter-widgets/base",
1251
+ "model_module_version": "2.0.0",
1252
+ "model_name": "LayoutModel",
1253
+ "state": {}
1254
+ },
1255
+ "654d558cb845478a8603eb1390370944": {
1256
+ "model_module": "@jupyter-widgets/controls",
1257
+ "model_module_version": "2.0.0",
1258
+ "model_name": "ProgressStyleModel",
1259
+ "state": {
1260
+ "description_width": ""
1261
+ }
1262
+ },
1263
+ "6568ffaad27a4ce3bb540f1fc3440e10": {
1264
+ "model_module": "@jupyter-widgets/controls",
1265
+ "model_module_version": "2.0.0",
1266
+ "model_name": "HBoxModel",
1267
+ "state": {
1268
+ "children": [
1269
+ "IPY_MODEL_9de20635d8a14299b600e5b74dc4ef3b",
1270
+ "IPY_MODEL_068d7d8108c54a5b811dffcfaf40239e",
1271
+ "IPY_MODEL_8f54ebddba784e1b964877b447e6baa6"
1272
+ ],
1273
+ "layout": "IPY_MODEL_64cc1c7586df4f8aba71918709f35f44"
1274
+ }
1275
+ },
1276
+ "675e3757f1c448b6808ee2bcef0674af": {
1277
+ "model_module": "@jupyter-widgets/controls",
1278
+ "model_module_version": "2.0.0",
1279
+ "model_name": "HTMLStyleModel",
1280
+ "state": {
1281
+ "description_width": "",
1282
+ "font_size": null,
1283
+ "text_color": null
1284
+ }
1285
+ },
1286
+ "6873664e4ee749ee91a1955d9d7a3a5e": {
1287
+ "model_module": "@jupyter-widgets/controls",
1288
+ "model_module_version": "2.0.0",
1289
+ "model_name": "HTMLStyleModel",
1290
+ "state": {
1291
+ "description_width": "",
1292
+ "font_size": null,
1293
+ "text_color": null
1294
+ }
1295
+ },
1296
+ "68c71b79cde946048532cb1745de0162": {
1297
+ "model_module": "@jupyter-widgets/controls",
1298
+ "model_module_version": "2.0.0",
1299
+ "model_name": "HTMLStyleModel",
1300
+ "state": {
1301
+ "description_width": "",
1302
+ "font_size": null,
1303
+ "text_color": null
1304
+ }
1305
+ },
1306
+ "6b66b2d61eed4e909d292586b67b6658": {
1307
+ "model_module": "@jupyter-widgets/controls",
1308
+ "model_module_version": "2.0.0",
1309
+ "model_name": "HTMLStyleModel",
1310
+ "state": {
1311
+ "description_width": "",
1312
+ "font_size": null,
1313
+ "text_color": null
1314
+ }
1315
+ },
1316
+ "6bda5d4f28994279bee7738cfa44b4fd": {
1317
+ "model_module": "@jupyter-widgets/base",
1318
+ "model_module_version": "2.0.0",
1319
+ "model_name": "LayoutModel",
1320
+ "state": {}
1321
+ },
1322
+ "6e600c724d3a4dc1a9a6eb526eaffe5a": {
1323
+ "model_module": "@jupyter-widgets/controls",
1324
+ "model_module_version": "2.0.0",
1325
+ "model_name": "HTMLStyleModel",
1326
+ "state": {
1327
+ "description_width": "",
1328
+ "font_size": null,
1329
+ "text_color": null
1330
+ }
1331
+ },
1332
+ "7069efff195840d2b4008ed452839775": {
1333
+ "model_module": "@jupyter-widgets/base",
1334
+ "model_module_version": "2.0.0",
1335
+ "model_name": "LayoutModel",
1336
+ "state": {}
1337
+ },
1338
+ "70aa20bc35f54b12b7b7dd52064adaa4": {
1339
+ "model_module": "@jupyter-widgets/controls",
1340
+ "model_module_version": "2.0.0",
1341
+ "model_name": "FloatProgressModel",
1342
+ "state": {
1343
+ "bar_style": "success",
1344
+ "layout": "IPY_MODEL_7bdff38a044f46b59128ac58175b363f",
1345
+ "max": 25,
1346
+ "style": "IPY_MODEL_31ee00614a4b4fefb4809515404b87c6",
1347
+ "value": 25
1348
+ }
1349
+ },
1350
+ "712b5171e22e4d298a1f95da52aef92e": {
1351
+ "model_module": "@jupyter-widgets/controls",
1352
+ "model_module_version": "2.0.0",
1353
+ "model_name": "FloatProgressModel",
1354
+ "state": {
1355
+ "bar_style": "success",
1356
+ "layout": "IPY_MODEL_13f57927f07149a3b5eaee9a4de745fc",
1357
+ "max": 19,
1358
+ "style": "IPY_MODEL_654d558cb845478a8603eb1390370944",
1359
+ "value": 19
1360
+ }
1361
+ },
1362
+ "71a242330b844e449df0f64b2f978db7": {
1363
+ "model_module": "@jupyter-widgets/controls",
1364
+ "model_module_version": "2.0.0",
1365
+ "model_name": "ProgressStyleModel",
1366
+ "state": {
1367
+ "description_width": ""
1368
+ }
1369
+ },
1370
+ "71fd39baf4074c9e8179af717aeaf2db": {
1371
+ "model_module": "@jupyter-widgets/controls",
1372
+ "model_module_version": "2.0.0",
1373
+ "model_name": "ProgressStyleModel",
1374
+ "state": {
1375
+ "description_width": ""
1376
+ }
1377
+ },
1378
+ "72ea9ce39e954fb88be19c28273e595d": {
1379
+ "model_module": "@jupyter-widgets/controls",
1380
+ "model_module_version": "2.0.0",
1381
+ "model_name": "FloatProgressModel",
1382
+ "state": {
1383
+ "bar_style": "success",
1384
+ "layout": "IPY_MODEL_ed014a43707a4ac099f4d3f135b9ae80",
1385
+ "max": 30,
1386
+ "style": "IPY_MODEL_7ab0ca6df2174cdbaad9417e745f8d4b",
1387
+ "value": 30
1388
+ }
1389
+ },
1390
+ "73bc039f53694da9ab33d38f3105ff84": {
1391
+ "model_module": "@jupyter-widgets/base",
1392
+ "model_module_version": "2.0.0",
1393
+ "model_name": "LayoutModel",
1394
+ "state": {}
1395
+ },
1396
+ "74c767383218458094552abeda7cf5a8": {
1397
+ "model_module": "@jupyter-widgets/base",
1398
+ "model_module_version": "2.0.0",
1399
+ "model_name": "LayoutModel",
1400
+ "state": {}
1401
+ },
1402
+ "771258f2a06841048273512fb2b92a74": {
1403
+ "model_module": "@jupyter-widgets/controls",
1404
+ "model_module_version": "2.0.0",
1405
+ "model_name": "HTMLStyleModel",
1406
+ "state": {
1407
+ "description_width": "",
1408
+ "font_size": null,
1409
+ "text_color": null
1410
+ }
1411
+ },
1412
+ "775d65fcddfa4df98744cbed7af5047b": {
1413
+ "model_module": "@jupyter-widgets/controls",
1414
+ "model_module_version": "2.0.0",
1415
+ "model_name": "HTMLStyleModel",
1416
+ "state": {
1417
+ "description_width": "",
1418
+ "font_size": null,
1419
+ "text_color": null
1420
+ }
1421
+ },
1422
+ "77f335d26be2432397efb1303bb698c1": {
1423
+ "model_module": "@jupyter-widgets/controls",
1424
+ "model_module_version": "2.0.0",
1425
+ "model_name": "HTMLModel",
1426
+ "state": {
1427
+ "layout": "IPY_MODEL_784a28847f1949dfafeb9b522357f35a",
1428
+ "style": "IPY_MODEL_6e600c724d3a4dc1a9a6eb526eaffe5a",
1429
+ "value": " 21/21 [00:00&lt;00:00, 4597.82it/s]"
1430
+ }
1431
+ },
1432
+ "784a28847f1949dfafeb9b522357f35a": {
1433
+ "model_module": "@jupyter-widgets/base",
1434
+ "model_module_version": "2.0.0",
1435
+ "model_name": "LayoutModel",
1436
+ "state": {}
1437
+ },
1438
+ "79cb3d063c1f4c30a06980674c9cb75b": {
1439
+ "model_module": "@jupyter-widgets/controls",
1440
+ "model_module_version": "2.0.0",
1441
+ "model_name": "HTMLModel",
1442
+ "state": {
1443
+ "layout": "IPY_MODEL_8705a5cdd2724831898adc95b6bac5ea",
1444
+ "style": "IPY_MODEL_98227771dc6444e6a6cf6cc3969ff139",
1445
+ "value": " 22/22 [00:00&lt;00:00, 4719.93it/s]"
1446
+ }
1447
+ },
1448
+ "7a1b1f4cbceb41e09dad9b8724d74046": {
1449
+ "model_module": "@jupyter-widgets/controls",
1450
+ "model_module_version": "2.0.0",
1451
+ "model_name": "HTMLModel",
1452
+ "state": {
1453
+ "layout": "IPY_MODEL_d81089cf727e4dc197b8556d832ad319",
1454
+ "style": "IPY_MODEL_50a9ac56cb7b4b47a1ec4bec6c8f1b9f",
1455
+ "value": "  0%"
1456
+ }
1457
+ },
1458
+ "7a5dabbab74a4cfdaebba473209a986e": {
1459
+ "model_module": "@jupyter-widgets/controls",
1460
+ "model_module_version": "2.0.0",
1461
+ "model_name": "HTMLModel",
1462
+ "state": {
1463
+ "layout": "IPY_MODEL_1191615f21194ca48fb25f9533117b87",
1464
+ "style": "IPY_MODEL_3f64ef306500456db218c844a340f0bf",
1465
+ "value": "100%"
1466
+ }
1467
+ },
1468
+ "7a95a0bbf7cb44e7a52c9a15f1931e77": {
1469
+ "model_module": "@jupyter-widgets/controls",
1470
+ "model_module_version": "2.0.0",
1471
+ "model_name": "HTMLStyleModel",
1472
+ "state": {
1473
+ "description_width": "",
1474
+ "font_size": null,
1475
+ "text_color": null
1476
+ }
1477
+ },
1478
+ "7ab0ca6df2174cdbaad9417e745f8d4b": {
1479
+ "model_module": "@jupyter-widgets/controls",
1480
+ "model_module_version": "2.0.0",
1481
+ "model_name": "ProgressStyleModel",
1482
+ "state": {
1483
+ "description_width": ""
1484
+ }
1485
+ },
1486
+ "7b66585299d44751a2913a1311245c98": {
1487
+ "model_module": "@jupyter-widgets/controls",
1488
+ "model_module_version": "2.0.0",
1489
+ "model_name": "HTMLModel",
1490
+ "state": {
1491
+ "layout": "IPY_MODEL_59e96468b0ab4f2daf3ba677a2af75be",
1492
+ "style": "IPY_MODEL_775d65fcddfa4df98744cbed7af5047b",
1493
+ "value": " 19/19 [00:00&lt;00:00, 4907.73it/s]"
1494
+ }
1495
+ },
1496
+ "7bdff38a044f46b59128ac58175b363f": {
1497
+ "model_module": "@jupyter-widgets/base",
1498
+ "model_module_version": "2.0.0",
1499
+ "model_name": "LayoutModel",
1500
+ "state": {}
1501
+ },
1502
+ "7fa6e2baf01f48758b14ecff82b6b66a": {
1503
+ "model_module": "@jupyter-widgets/base",
1504
+ "model_module_version": "2.0.0",
1505
+ "model_name": "LayoutModel",
1506
+ "state": {}
1507
+ },
1508
+ "8035368fdc6a49e1af25ca1b63934af5": {
1509
+ "model_module": "@jupyter-widgets/base",
1510
+ "model_module_version": "2.0.0",
1511
+ "model_name": "LayoutModel",
1512
+ "state": {}
1513
+ },
1514
+ "804fc20e748c49328ed856d47b7d19ea": {
1515
+ "model_module": "@jupyter-widgets/controls",
1516
+ "model_module_version": "2.0.0",
1517
+ "model_name": "ProgressStyleModel",
1518
+ "state": {
1519
+ "description_width": ""
1520
+ }
1521
+ },
1522
+ "80b54d27120c4447b7b71e3cfd236efd": {
1523
+ "model_module": "@jupyter-widgets/controls",
1524
+ "model_module_version": "2.0.0",
1525
+ "model_name": "HTMLModel",
1526
+ "state": {
1527
+ "layout": "IPY_MODEL_a4a25dc88180447198f5a050be8405be",
1528
+ "style": "IPY_MODEL_6b66b2d61eed4e909d292586b67b6658",
1529
+ "value": "100%"
1530
+ }
1531
+ },
1532
+ "8172ee05551d4cdb8b1ce670be6df434": {
1533
+ "model_module": "@jupyter-widgets/base",
1534
+ "model_module_version": "2.0.0",
1535
+ "model_name": "LayoutModel",
1536
+ "state": {}
1537
+ },
1538
+ "81c0b3cd02ed450b85da6325254eeeb7": {
1539
+ "model_module": "@jupyter-widgets/base",
1540
+ "model_module_version": "2.0.0",
1541
+ "model_name": "LayoutModel",
1542
+ "state": {}
1543
+ },
1544
+ "82be5b1d854048a7ab1139592f4b3b95": {
1545
+ "model_module": "@jupyter-widgets/controls",
1546
+ "model_module_version": "2.0.0",
1547
+ "model_name": "HTMLModel",
1548
+ "state": {
1549
+ "layout": "IPY_MODEL_d5af07ad383945ee95ff113055051f4f",
1550
+ "style": "IPY_MODEL_ebbe757b21d34be8b2a456a90366d590",
1551
+ "value": " 25/25 [00:00&lt;00:00, 5703.74it/s]"
1552
+ }
1553
+ },
1554
+ "838579736d9843b1b8de4a1bb2a51e0e": {
1555
+ "model_module": "@jupyter-widgets/controls",
1556
+ "model_module_version": "2.0.0",
1557
+ "model_name": "HTMLModel",
1558
+ "state": {
1559
+ "layout": "IPY_MODEL_8559eedee97d402a824f10eb01e6e6d0",
1560
+ "style": "IPY_MODEL_332c34d536a54480a2c12968458c52e6",
1561
+ "value": "100%"
1562
+ }
1563
+ },
1564
+ "83fb5c716e7f4ca0bd2f957f71bd76c3": {
1565
+ "model_module": "@jupyter-widgets/base",
1566
+ "model_module_version": "2.0.0",
1567
+ "model_name": "LayoutModel",
1568
+ "state": {}
1569
+ },
1570
+ "846febd8930547d7bf823150f4ffae3c": {
1571
+ "model_module": "@jupyter-widgets/controls",
1572
+ "model_module_version": "2.0.0",
1573
+ "model_name": "HTMLStyleModel",
1574
+ "state": {
1575
+ "description_width": "",
1576
+ "font_size": null,
1577
+ "text_color": null
1578
+ }
1579
+ },
1580
+ "8559eedee97d402a824f10eb01e6e6d0": {
1581
+ "model_module": "@jupyter-widgets/base",
1582
+ "model_module_version": "2.0.0",
1583
+ "model_name": "LayoutModel",
1584
+ "state": {}
1585
+ },
1586
+ "8705a5cdd2724831898adc95b6bac5ea": {
1587
+ "model_module": "@jupyter-widgets/base",
1588
+ "model_module_version": "2.0.0",
1589
+ "model_name": "LayoutModel",
1590
+ "state": {}
1591
+ },
1592
+ "89a35e74cfa549818bc55c018ec41b3c": {
1593
+ "model_module": "@jupyter-widgets/controls",
1594
+ "model_module_version": "2.0.0",
1595
+ "model_name": "ProgressStyleModel",
1596
+ "state": {
1597
+ "description_width": ""
1598
+ }
1599
+ },
1600
+ "8b1495c7cebe4bcf94888e3fe1e252e5": {
1601
+ "model_module": "@jupyter-widgets/controls",
1602
+ "model_module_version": "2.0.0",
1603
+ "model_name": "ProgressStyleModel",
1604
+ "state": {
1605
+ "description_width": ""
1606
+ }
1607
+ },
1608
+ "8b6f74e2cce947dbba9ffcdc474f7266": {
1609
+ "model_module": "@jupyter-widgets/base",
1610
+ "model_module_version": "2.0.0",
1611
+ "model_name": "LayoutModel",
1612
+ "state": {}
1613
+ },
1614
+ "8d94afbed6614ee0849652a2dad3f4a5": {
1615
+ "model_module": "@jupyter-widgets/controls",
1616
+ "model_module_version": "2.0.0",
1617
+ "model_name": "HTMLModel",
1618
+ "state": {
1619
+ "layout": "IPY_MODEL_fdbe092b69a8442c9181ff00d44002cf",
1620
+ "style": "IPY_MODEL_3b1bc675acca4abb806a7370b81a0f80",
1621
+ "value": "100%"
1622
+ }
1623
+ },
1624
+ "8f389f61d8574799be79de57b9da9c7f": {
1625
+ "model_module": "@jupyter-widgets/base",
1626
+ "model_module_version": "2.0.0",
1627
+ "model_name": "LayoutModel",
1628
+ "state": {}
1629
+ },
1630
+ "8f406ac3eb2b4167b88ce6fd524eff02": {
1631
+ "model_module": "@jupyter-widgets/base",
1632
+ "model_module_version": "2.0.0",
1633
+ "model_name": "LayoutModel",
1634
+ "state": {}
1635
+ },
1636
+ "8f54ebddba784e1b964877b447e6baa6": {
1637
+ "model_module": "@jupyter-widgets/controls",
1638
+ "model_module_version": "2.0.0",
1639
+ "model_name": "HTMLModel",
1640
+ "state": {
1641
+ "layout": "IPY_MODEL_f95e7c0d663b400fa37d209004544470",
1642
+ "style": "IPY_MODEL_959bb62649a2494686094b004961b7f0",
1643
+ "value": " 28/28 [00:00&lt;00:00, 6803.41it/s]"
1644
+ }
1645
+ },
1646
+ "8fa672379414479daa47f8ed7f425379": {
1647
+ "model_module": "@jupyter-widgets/controls",
1648
+ "model_module_version": "2.0.0",
1649
+ "model_name": "HBoxModel",
1650
+ "state": {
1651
+ "children": [
1652
+ "IPY_MODEL_d0542643d2cb4139a75cbffaecf21757",
1653
+ "IPY_MODEL_bd99c05ddbbf44aab164b990128f3420",
1654
+ "IPY_MODEL_79cb3d063c1f4c30a06980674c9cb75b"
1655
+ ],
1656
+ "layout": "IPY_MODEL_81c0b3cd02ed450b85da6325254eeeb7"
1657
+ }
1658
+ },
1659
+ "90daa5625664457289fda9a570b1399e": {
1660
+ "model_module": "@jupyter-widgets/controls",
1661
+ "model_module_version": "2.0.0",
1662
+ "model_name": "FloatProgressModel",
1663
+ "state": {
1664
+ "bar_style": "success",
1665
+ "layout": "IPY_MODEL_f6ecccb08b974283aa130f95026428cb",
1666
+ "max": 21,
1667
+ "style": "IPY_MODEL_71a242330b844e449df0f64b2f978db7",
1668
+ "value": 21
1669
+ }
1670
+ },
1671
+ "930a863ee24b4764937d73a0d0b35c5d": {
1672
+ "model_module": "@jupyter-widgets/controls",
1673
+ "model_module_version": "2.0.0",
1674
+ "model_name": "HTMLStyleModel",
1675
+ "state": {
1676
+ "description_width": "",
1677
+ "font_size": null,
1678
+ "text_color": null
1679
+ }
1680
+ },
1681
+ "933323d0cd844d7eae9b833c9bfcbc7a": {
1682
+ "model_module": "@jupyter-widgets/base",
1683
+ "model_module_version": "2.0.0",
1684
+ "model_name": "LayoutModel",
1685
+ "state": {}
1686
+ },
1687
+ "942351909d0847628fc9064e51e9efb7": {
1688
+ "model_module": "@jupyter-widgets/base",
1689
+ "model_module_version": "2.0.0",
1690
+ "model_name": "LayoutModel",
1691
+ "state": {}
1692
+ },
1693
+ "959bb62649a2494686094b004961b7f0": {
1694
+ "model_module": "@jupyter-widgets/controls",
1695
+ "model_module_version": "2.0.0",
1696
+ "model_name": "HTMLStyleModel",
1697
+ "state": {
1698
+ "description_width": "",
1699
+ "font_size": null,
1700
+ "text_color": null
1701
+ }
1702
+ },
1703
+ "959ee0a159654724a2145eb8c9d084b9": {
1704
+ "model_module": "@jupyter-widgets/controls",
1705
+ "model_module_version": "2.0.0",
1706
+ "model_name": "HTMLStyleModel",
1707
+ "state": {
1708
+ "description_width": "",
1709
+ "font_size": null,
1710
+ "text_color": null
1711
+ }
1712
+ },
1713
+ "95b437973d1f40acb2d0cfeba75893bc": {
1714
+ "model_module": "@jupyter-widgets/controls",
1715
+ "model_module_version": "2.0.0",
1716
+ "model_name": "HTMLStyleModel",
1717
+ "state": {
1718
+ "description_width": "",
1719
+ "font_size": null,
1720
+ "text_color": null
1721
+ }
1722
+ },
1723
+ "95bb6baeb60e4aeab8359879382c8e73": {
1724
+ "model_module": "@jupyter-widgets/base",
1725
+ "model_module_version": "2.0.0",
1726
+ "model_name": "LayoutModel",
1727
+ "state": {}
1728
+ },
1729
+ "98227771dc6444e6a6cf6cc3969ff139": {
1730
+ "model_module": "@jupyter-widgets/controls",
1731
+ "model_module_version": "2.0.0",
1732
+ "model_name": "HTMLStyleModel",
1733
+ "state": {
1734
+ "description_width": "",
1735
+ "font_size": null,
1736
+ "text_color": null
1737
+ }
1738
+ },
1739
+ "9ae97351248f4fcd9d7ffec6ef6fc66a": {
1740
+ "model_module": "@jupyter-widgets/controls",
1741
+ "model_module_version": "2.0.0",
1742
+ "model_name": "HBoxModel",
1743
+ "state": {
1744
+ "children": [
1745
+ "IPY_MODEL_7a5dabbab74a4cfdaebba473209a986e",
1746
+ "IPY_MODEL_019efd3abfaf449f90bc4e2419e97d84",
1747
+ "IPY_MODEL_b4b156c02f27467bbf66edea7995d021"
1748
+ ],
1749
+ "layout": "IPY_MODEL_a3e101c64d4e403e9a8f0f30966d7528"
1750
+ }
1751
+ },
1752
+ "9bfc0fbbe907411682d8f6fbd3ff3b5c": {
1753
+ "model_module": "@jupyter-widgets/controls",
1754
+ "model_module_version": "2.0.0",
1755
+ "model_name": "ProgressStyleModel",
1756
+ "state": {
1757
+ "description_width": ""
1758
+ }
1759
+ },
1760
+ "9cafe2f9352e4142aaa6aae33fd113fe": {
1761
+ "model_module": "@jupyter-widgets/controls",
1762
+ "model_module_version": "2.0.0",
1763
+ "model_name": "HTMLModel",
1764
+ "state": {
1765
+ "layout": "IPY_MODEL_be2dbb8a876b475f81918be47258737a",
1766
+ "style": "IPY_MODEL_1b5af72876ef4a4ea02b42370d798860",
1767
+ "value": "100%"
1768
+ }
1769
+ },
1770
+ "9de20635d8a14299b600e5b74dc4ef3b": {
1771
+ "model_module": "@jupyter-widgets/controls",
1772
+ "model_module_version": "2.0.0",
1773
+ "model_name": "HTMLModel",
1774
+ "state": {
1775
+ "layout": "IPY_MODEL_57b5d706248f4a048a0840b13eab6933",
1776
+ "style": "IPY_MODEL_fce806ac73224b399c8724f8c7bc97c6",
1777
+ "value": "100%"
1778
+ }
1779
+ },
1780
+ "9ec6a648dab147cf9a909aadab83e895": {
1781
+ "model_module": "@jupyter-widgets/controls",
1782
+ "model_module_version": "2.0.0",
1783
+ "model_name": "HTMLModel",
1784
+ "state": {
1785
+ "layout": "IPY_MODEL_c0dc8ba9fc624f45a890b677a81527f7",
1786
+ "style": "IPY_MODEL_930a863ee24b4764937d73a0d0b35c5d",
1787
+ "value": " 30/30 [00:00&lt;00:00, 7320.33it/s]"
1788
+ }
1789
+ },
1790
+ "a010f8415b9140fd9851f8976fa1b01a": {
1791
+ "model_module": "@jupyter-widgets/base",
1792
+ "model_module_version": "2.0.0",
1793
+ "model_name": "LayoutModel",
1794
+ "state": {}
1795
+ },
1796
+ "a0a18912938849328eaeed3a3b56e568": {
1797
+ "model_module": "@jupyter-widgets/controls",
1798
+ "model_module_version": "2.0.0",
1799
+ "model_name": "FloatProgressModel",
1800
+ "state": {
1801
+ "bar_style": "success",
1802
+ "layout": "IPY_MODEL_f03cd6a734044cd4a575a86860b7d027",
1803
+ "max": 21,
1804
+ "style": "IPY_MODEL_8b1495c7cebe4bcf94888e3fe1e252e5",
1805
+ "value": 21
1806
+ }
1807
+ },
1808
+ "a38e0664f6244c998579aa13a2ae30fe": {
1809
+ "model_module": "@jupyter-widgets/controls",
1810
+ "model_module_version": "2.0.0",
1811
+ "model_name": "HTMLModel",
1812
+ "state": {
1813
+ "layout": "IPY_MODEL_2f86f510a39f4e00be046ec19b1e43d8",
1814
+ "style": "IPY_MODEL_0cf24b3f362a423f9ec09410b2da7ab9",
1815
+ "value": " 16/16 [00:00&lt;00:00, 3303.58it/s]"
1816
+ }
1817
+ },
1818
+ "a3e101c64d4e403e9a8f0f30966d7528": {
1819
+ "model_module": "@jupyter-widgets/base",
1820
+ "model_module_version": "2.0.0",
1821
+ "model_name": "LayoutModel",
1822
+ "state": {}
1823
+ },
1824
+ "a4a25dc88180447198f5a050be8405be": {
1825
+ "model_module": "@jupyter-widgets/base",
1826
+ "model_module_version": "2.0.0",
1827
+ "model_name": "LayoutModel",
1828
+ "state": {}
1829
+ },
1830
+ "a52771b4ba7a4d5dbc3fa3171beb8bc1": {
1831
+ "model_module": "@jupyter-widgets/base",
1832
+ "model_module_version": "2.0.0",
1833
+ "model_name": "LayoutModel",
1834
+ "state": {}
1835
+ },
1836
+ "a749689397134443af37b1ccfa7d8e22": {
1837
+ "model_module": "@jupyter-widgets/base",
1838
+ "model_module_version": "2.0.0",
1839
+ "model_name": "LayoutModel",
1840
+ "state": {}
1841
+ },
1842
+ "a754ff99a9e944f5bb77346fa5c7f123": {
1843
+ "model_module": "@jupyter-widgets/controls",
1844
+ "model_module_version": "2.0.0",
1845
+ "model_name": "HBoxModel",
1846
+ "state": {
1847
+ "children": [
1848
+ "IPY_MODEL_647972b9d960422db9c8fd95cdfe4535",
1849
+ "IPY_MODEL_712b5171e22e4d298a1f95da52aef92e",
1850
+ "IPY_MODEL_e3d303158a894b048f99bf8984a6692a"
1851
+ ],
1852
+ "layout": "IPY_MODEL_e13edb15c632454c9310b053d1e7bbc0"
1853
+ }
1854
+ },
1855
+ "a7bc7584ec024e2caaefcd0e230540b6": {
1856
+ "model_module": "@jupyter-widgets/base",
1857
+ "model_module_version": "2.0.0",
1858
+ "model_name": "LayoutModel",
1859
+ "state": {}
1860
+ },
1861
+ "a7c3f7819f1b47eea4b42edaac6b1da6": {
1862
+ "model_module": "@jupyter-widgets/controls",
1863
+ "model_module_version": "2.0.0",
1864
+ "model_name": "HBoxModel",
1865
+ "state": {
1866
+ "children": [
1867
+ "IPY_MODEL_838579736d9843b1b8de4a1bb2a51e0e",
1868
+ "IPY_MODEL_0cb5caf71dc4422ba63c318519d70091",
1869
+ "IPY_MODEL_82be5b1d854048a7ab1139592f4b3b95"
1870
+ ],
1871
+ "layout": "IPY_MODEL_5d5b786ef5824065bbaf0ade2f10ff97"
1872
+ }
1873
+ },
1874
+ "a828884198844f77817f20f9e1170c52": {
1875
+ "model_module": "@jupyter-widgets/controls",
1876
+ "model_module_version": "2.0.0",
1877
+ "model_name": "HTMLModel",
1878
+ "state": {
1879
+ "layout": "IPY_MODEL_b02bad64890347c19336c3d74e8a7fe4",
1880
+ "style": "IPY_MODEL_f0c93b13e434427898f8f87f8aa3ef25",
1881
+ "value": " 8/16 [00:26&lt;00:00, 33.20it/s]"
1882
+ }
1883
+ },
1884
+ "a8c6939262b640b6b530e8c76959868f": {
1885
+ "model_module": "@jupyter-widgets/controls",
1886
+ "model_module_version": "2.0.0",
1887
+ "model_name": "HTMLModel",
1888
+ "state": {
1889
+ "layout": "IPY_MODEL_608808626eae492fa91b0d68f47dff04",
1890
+ "style": "IPY_MODEL_3dd67e3cdbfb43c2972f6cd90621d43d",
1891
+ "value": " 24/24 [00:00&lt;00:00, 5641.30it/s]"
1892
+ }
1893
+ },
1894
+ "a8c890c01841474aa7bc13026223fb0f": {
1895
+ "model_module": "@jupyter-widgets/controls",
1896
+ "model_module_version": "2.0.0",
1897
+ "model_name": "ProgressStyleModel",
1898
+ "state": {
1899
+ "description_width": ""
1900
+ }
1901
+ },
1902
+ "aa81b75260164f4ea21dd43717be0ecd": {
1903
+ "model_module": "@jupyter-widgets/controls",
1904
+ "model_module_version": "2.0.0",
1905
+ "model_name": "ProgressStyleModel",
1906
+ "state": {
1907
+ "description_width": ""
1908
+ }
1909
+ },
1910
+ "af0f83766b264249b04fe32a9c278013": {
1911
+ "model_module": "@jupyter-widgets/controls",
1912
+ "model_module_version": "2.0.0",
1913
+ "model_name": "HTMLStyleModel",
1914
+ "state": {
1915
+ "description_width": "",
1916
+ "font_size": null,
1917
+ "text_color": null
1918
+ }
1919
+ },
1920
+ "af105a5a9c654af89e361df4a79a8b18": {
1921
+ "model_module": "@jupyter-widgets/controls",
1922
+ "model_module_version": "2.0.0",
1923
+ "model_name": "HTMLModel",
1924
+ "state": {
1925
+ "layout": "IPY_MODEL_064928844e9a4e7e922d917d81e44ff8",
1926
+ "style": "IPY_MODEL_56d7aab73ad546698d12e1190ebf89d3",
1927
+ "value": "100%"
1928
+ }
1929
+ },
1930
+ "afd1e2cdc57b4d4a98c877c4653e0172": {
1931
+ "model_module": "@jupyter-widgets/controls",
1932
+ "model_module_version": "2.0.0",
1933
+ "model_name": "HTMLStyleModel",
1934
+ "state": {
1935
+ "description_width": "",
1936
+ "font_size": null,
1937
+ "text_color": null
1938
+ }
1939
+ },
1940
+ "b02bad64890347c19336c3d74e8a7fe4": {
1941
+ "model_module": "@jupyter-widgets/base",
1942
+ "model_module_version": "2.0.0",
1943
+ "model_name": "LayoutModel",
1944
+ "state": {}
1945
+ },
1946
+ "b1a6d4e3356745ae958ff6446309c1d2": {
1947
+ "model_module": "@jupyter-widgets/base",
1948
+ "model_module_version": "2.0.0",
1949
+ "model_name": "LayoutModel",
1950
+ "state": {}
1951
+ },
1952
+ "b3141d40ec414bb7b062ec6a624a582b": {
1953
+ "model_module": "@jupyter-widgets/base",
1954
+ "model_module_version": "2.0.0",
1955
+ "model_name": "LayoutModel",
1956
+ "state": {}
1957
+ },
1958
+ "b4b156c02f27467bbf66edea7995d021": {
1959
+ "model_module": "@jupyter-widgets/controls",
1960
+ "model_module_version": "2.0.0",
1961
+ "model_name": "HTMLModel",
1962
+ "state": {
1963
+ "layout": "IPY_MODEL_f42a7f7b438a4d0094338b4f0ea4c693",
1964
+ "style": "IPY_MODEL_846febd8930547d7bf823150f4ffae3c",
1965
+ "value": " 22/22 [00:00&lt;00:00, 4752.26it/s]"
1966
+ }
1967
+ },
1968
+ "b6a5756b0fa947afb2feeb22d11561fb": {
1969
+ "model_module": "@jupyter-widgets/controls",
1970
+ "model_module_version": "2.0.0",
1971
+ "model_name": "HBoxModel",
1972
+ "state": {
1973
+ "children": [
1974
+ "IPY_MODEL_3a82b029a4f7464d96fd6d533ddebfe4",
1975
+ "IPY_MODEL_05222193081f48b9be6bfc7d641ebb74",
1976
+ "IPY_MODEL_c14549c00be84f719516191adadd76af"
1977
+ ],
1978
+ "layout": "IPY_MODEL_b998b321bb394e99b5da2b9e2c99fe36"
1979
+ }
1980
+ },
1981
+ "b85fc632bd20492bbeafd934d3fa780b": {
1982
+ "model_module": "@jupyter-widgets/controls",
1983
+ "model_module_version": "2.0.0",
1984
+ "model_name": "HTMLModel",
1985
+ "state": {
1986
+ "layout": "IPY_MODEL_e123b16936ce457f81878628d2d962a7",
1987
+ "style": "IPY_MODEL_ce9ffc395b094eaf9137ed0f69d4c526",
1988
+ "value": " 25/25 [00:00&lt;00:00, 6465.11it/s]"
1989
+ }
1990
+ },
1991
+ "b966765fd8f74fe7914e11eec54a10b9": {
1992
+ "model_module": "@jupyter-widgets/controls",
1993
+ "model_module_version": "2.0.0",
1994
+ "model_name": "HBoxModel",
1995
+ "state": {
1996
+ "children": [
1997
+ "IPY_MODEL_4a33b3716b0941c3b586ee9b92fe0d58",
1998
+ "IPY_MODEL_0325659ee95e49a5b91b3b5d00ed7438",
1999
+ "IPY_MODEL_a828884198844f77817f20f9e1170c52"
2000
+ ],
2001
+ "layout": "IPY_MODEL_f03f2a5969d14a1db67bbfe9d28fa7cc"
2002
+ }
2003
+ },
2004
+ "b98c2c2cc31f4c51931fe91d56435ca1": {
2005
+ "model_module": "@jupyter-widgets/controls",
2006
+ "model_module_version": "2.0.0",
2007
+ "model_name": "HBoxModel",
2008
+ "state": {
2009
+ "children": [
2010
+ "IPY_MODEL_8d94afbed6614ee0849652a2dad3f4a5",
2011
+ "IPY_MODEL_5cd1c2a9176243b89760cfdc3370846a",
2012
+ "IPY_MODEL_7b66585299d44751a2913a1311245c98"
2013
+ ],
2014
+ "layout": "IPY_MODEL_b1a6d4e3356745ae958ff6446309c1d2"
2015
+ }
2016
+ },
2017
+ "b998b321bb394e99b5da2b9e2c99fe36": {
2018
+ "model_module": "@jupyter-widgets/base",
2019
+ "model_module_version": "2.0.0",
2020
+ "model_name": "LayoutModel",
2021
+ "state": {}
2022
+ },
2023
+ "b9c8d4aba50241e4873535d5253bc431": {
2024
+ "model_module": "@jupyter-widgets/controls",
2025
+ "model_module_version": "2.0.0",
2026
+ "model_name": "ProgressStyleModel",
2027
+ "state": {
2028
+ "description_width": ""
2029
+ }
2030
+ },
2031
+ "bd99c05ddbbf44aab164b990128f3420": {
2032
+ "model_module": "@jupyter-widgets/controls",
2033
+ "model_module_version": "2.0.0",
2034
+ "model_name": "FloatProgressModel",
2035
+ "state": {
2036
+ "bar_style": "success",
2037
+ "layout": "IPY_MODEL_8035368fdc6a49e1af25ca1b63934af5",
2038
+ "max": 22,
2039
+ "style": "IPY_MODEL_ddf9183cedc5426e889abf3bf4539d1e",
2040
+ "value": 22
2041
+ }
2042
+ },
2043
+ "bdcb506bd5304193898a0d69b84696b4": {
2044
+ "model_module": "@jupyter-widgets/controls",
2045
+ "model_module_version": "2.0.0",
2046
+ "model_name": "HTMLStyleModel",
2047
+ "state": {
2048
+ "description_width": "",
2049
+ "font_size": null,
2050
+ "text_color": null
2051
+ }
2052
+ },
2053
+ "be2dbb8a876b475f81918be47258737a": {
2054
+ "model_module": "@jupyter-widgets/base",
2055
+ "model_module_version": "2.0.0",
2056
+ "model_name": "LayoutModel",
2057
+ "state": {}
2058
+ },
2059
+ "c0467c436bdf4576b7072a658154b8eb": {
2060
+ "model_module": "@jupyter-widgets/controls",
2061
+ "model_module_version": "2.0.0",
2062
+ "model_name": "FloatProgressModel",
2063
+ "state": {
2064
+ "bar_style": "success",
2065
+ "layout": "IPY_MODEL_f156c7882d814602b5c577a8ef7eba94",
2066
+ "max": 28,
2067
+ "style": "IPY_MODEL_aa81b75260164f4ea21dd43717be0ecd",
2068
+ "value": 28
2069
+ }
2070
+ },
2071
+ "c080db3fe74a4fddad2f70f4c3b066c9": {
2072
+ "model_module": "@jupyter-widgets/controls",
2073
+ "model_module_version": "2.0.0",
2074
+ "model_name": "HTMLStyleModel",
2075
+ "state": {
2076
+ "description_width": "",
2077
+ "font_size": null,
2078
+ "text_color": null
2079
+ }
2080
+ },
2081
+ "c0dc8ba9fc624f45a890b677a81527f7": {
2082
+ "model_module": "@jupyter-widgets/base",
2083
+ "model_module_version": "2.0.0",
2084
+ "model_name": "LayoutModel",
2085
+ "state": {}
2086
+ },
2087
+ "c14549c00be84f719516191adadd76af": {
2088
+ "model_module": "@jupyter-widgets/controls",
2089
+ "model_module_version": "2.0.0",
2090
+ "model_name": "HTMLModel",
2091
+ "state": {
2092
+ "layout": "IPY_MODEL_60b697fdd03448cca047db6230e0f5a9",
2093
+ "style": "IPY_MODEL_afd1e2cdc57b4d4a98c877c4653e0172",
2094
+ "value": " 16/16 [00:00&lt;00:00, 3209.72it/s]"
2095
+ }
2096
+ },
2097
+ "c3bd6287007c4a17a79275daa2b1ae2b": {
2098
+ "model_module": "@jupyter-widgets/controls",
2099
+ "model_module_version": "2.0.0",
2100
+ "model_name": "HTMLModel",
2101
+ "state": {
2102
+ "layout": "IPY_MODEL_467b0af2f3a14af783422d4c1ffe2e37",
2103
+ "style": "IPY_MODEL_771258f2a06841048273512fb2b92a74",
2104
+ "value": "100%"
2105
+ }
2106
+ },
2107
+ "c6c89e3d686147bfa3a0d64a53401913": {
2108
+ "model_module": "@jupyter-widgets/base",
2109
+ "model_module_version": "2.0.0",
2110
+ "model_name": "LayoutModel",
2111
+ "state": {}
2112
+ },
2113
+ "cba3272c3ca04cc6b44412aeb7b03d6e": {
2114
+ "model_module": "@jupyter-widgets/controls",
2115
+ "model_module_version": "2.0.0",
2116
+ "model_name": "HTMLStyleModel",
2117
+ "state": {
2118
+ "description_width": "",
2119
+ "font_size": null,
2120
+ "text_color": null
2121
+ }
2122
+ },
2123
+ "cd244af01c3e4707a75fa3427199f298": {
2124
+ "model_module": "@jupyter-widgets/controls",
2125
+ "model_module_version": "2.0.0",
2126
+ "model_name": "HTMLStyleModel",
2127
+ "state": {
2128
+ "description_width": "",
2129
+ "font_size": null,
2130
+ "text_color": null
2131
+ }
2132
+ },
2133
+ "ce9ffc395b094eaf9137ed0f69d4c526": {
2134
+ "model_module": "@jupyter-widgets/controls",
2135
+ "model_module_version": "2.0.0",
2136
+ "model_name": "HTMLStyleModel",
2137
+ "state": {
2138
+ "description_width": "",
2139
+ "font_size": null,
2140
+ "text_color": null
2141
+ }
2142
+ },
2143
+ "cf2b43396da34f09b4fa9163b0d268d7": {
2144
+ "model_module": "@jupyter-widgets/controls",
2145
+ "model_module_version": "2.0.0",
2146
+ "model_name": "HBoxModel",
2147
+ "state": {
2148
+ "children": [
2149
+ "IPY_MODEL_12b05791535a4222830d69a025e7c76f",
2150
+ "IPY_MODEL_404225735437479eb515d35385c64566",
2151
+ "IPY_MODEL_53a8a534e65c49ea95f28c4383c62e77"
2152
+ ],
2153
+ "layout": "IPY_MODEL_e869b2e5fca443f2abce088213b5b3a3"
2154
+ }
2155
+ },
2156
+ "d0542643d2cb4139a75cbffaecf21757": {
2157
+ "model_module": "@jupyter-widgets/controls",
2158
+ "model_module_version": "2.0.0",
2159
+ "model_name": "HTMLModel",
2160
+ "state": {
2161
+ "layout": "IPY_MODEL_ee8d0ef1e6374952a0ab056b4fe78936",
2162
+ "style": "IPY_MODEL_f164dc377ac14ef88d42367a75820482",
2163
+ "value": "100%"
2164
+ }
2165
+ },
2166
+ "d20a28ec1fa5450aaa3116f57a4969f2": {
2167
+ "model_module": "@jupyter-widgets/base",
2168
+ "model_module_version": "2.0.0",
2169
+ "model_name": "LayoutModel",
2170
+ "state": {}
2171
+ },
2172
+ "d4eab8e28aea4048b6742decdc83b75c": {
2173
+ "model_module": "@jupyter-widgets/controls",
2174
+ "model_module_version": "2.0.0",
2175
+ "model_name": "ProgressStyleModel",
2176
+ "state": {
2177
+ "description_width": ""
2178
+ }
2179
+ },
2180
+ "d51f5d6d7b414d9e9fa1bdc59f1fed40": {
2181
+ "model_module": "@jupyter-widgets/base",
2182
+ "model_module_version": "2.0.0",
2183
+ "model_name": "LayoutModel",
2184
+ "state": {}
2185
+ },
2186
+ "d5af07ad383945ee95ff113055051f4f": {
2187
+ "model_module": "@jupyter-widgets/base",
2188
+ "model_module_version": "2.0.0",
2189
+ "model_name": "LayoutModel",
2190
+ "state": {}
2191
+ },
2192
+ "d81089cf727e4dc197b8556d832ad319": {
2193
+ "model_module": "@jupyter-widgets/base",
2194
+ "model_module_version": "2.0.0",
2195
+ "model_name": "LayoutModel",
2196
+ "state": {}
2197
+ },
2198
+ "d854a6aa89aa4b0b85b74e6571610fa5": {
2199
+ "model_module": "@jupyter-widgets/base",
2200
+ "model_module_version": "2.0.0",
2201
+ "model_name": "LayoutModel",
2202
+ "state": {}
2203
+ },
2204
+ "daf6d481c6ed4a13895c775d822d0242": {
2205
+ "model_module": "@jupyter-widgets/controls",
2206
+ "model_module_version": "2.0.0",
2207
+ "model_name": "FloatProgressModel",
2208
+ "state": {
2209
+ "bar_style": "success",
2210
+ "layout": "IPY_MODEL_942351909d0847628fc9064e51e9efb7",
2211
+ "max": 30,
2212
+ "style": "IPY_MODEL_532d767b9d3b4a11a17dce8f1688ed9b",
2213
+ "value": 30
2214
+ }
2215
+ },
2216
+ "ddf9183cedc5426e889abf3bf4539d1e": {
2217
+ "model_module": "@jupyter-widgets/controls",
2218
+ "model_module_version": "2.0.0",
2219
+ "model_name": "ProgressStyleModel",
2220
+ "state": {
2221
+ "description_width": ""
2222
+ }
2223
+ },
2224
+ "dfc93a33fc944a93a224115c6b51164d": {
2225
+ "model_module": "@jupyter-widgets/controls",
2226
+ "model_module_version": "2.0.0",
2227
+ "model_name": "HTMLStyleModel",
2228
+ "state": {
2229
+ "description_width": "",
2230
+ "font_size": null,
2231
+ "text_color": null
2232
+ }
2233
+ },
2234
+ "e09a0c50b3bb4e2ebaba70054dcbbedb": {
2235
+ "model_module": "@jupyter-widgets/controls",
2236
+ "model_module_version": "2.0.0",
2237
+ "model_name": "ProgressStyleModel",
2238
+ "state": {
2239
+ "description_width": ""
2240
+ }
2241
+ },
2242
+ "e123b16936ce457f81878628d2d962a7": {
2243
+ "model_module": "@jupyter-widgets/base",
2244
+ "model_module_version": "2.0.0",
2245
+ "model_name": "LayoutModel",
2246
+ "state": {}
2247
+ },
2248
+ "e13edb15c632454c9310b053d1e7bbc0": {
2249
+ "model_module": "@jupyter-widgets/base",
2250
+ "model_module_version": "2.0.0",
2251
+ "model_name": "LayoutModel",
2252
+ "state": {}
2253
+ },
2254
+ "e172dd2b27b9474fafa071ebd346e6fd": {
2255
+ "model_module": "@jupyter-widgets/base",
2256
+ "model_module_version": "2.0.0",
2257
+ "model_name": "LayoutModel",
2258
+ "state": {}
2259
+ },
2260
+ "e177331cfd7d4d868394e0e7cc0c4f76": {
2261
+ "model_module": "@jupyter-widgets/controls",
2262
+ "model_module_version": "2.0.0",
2263
+ "model_name": "HBoxModel",
2264
+ "state": {
2265
+ "children": [
2266
+ "IPY_MODEL_c3bd6287007c4a17a79275daa2b1ae2b",
2267
+ "IPY_MODEL_175f4a5c23fd4e33839d75ea09bd0b63",
2268
+ "IPY_MODEL_4dae4e3e455443b8a5ea8bb0e38abc38"
2269
+ ],
2270
+ "layout": "IPY_MODEL_8f406ac3eb2b4167b88ce6fd524eff02"
2271
+ }
2272
+ },
2273
+ "e2a61ed939434f548f885aeed891b133": {
2274
+ "model_module": "@jupyter-widgets/controls",
2275
+ "model_module_version": "2.0.0",
2276
+ "model_name": "HBoxModel",
2277
+ "state": {
2278
+ "children": [
2279
+ "IPY_MODEL_e70e8ca28423417ea0a6c2f799216e83",
2280
+ "IPY_MODEL_05ed74a6ba944337bebcb2fac08c00de",
2281
+ "IPY_MODEL_f3243b172bfd416289669c713857c8f2"
2282
+ ],
2283
+ "layout": "IPY_MODEL_7069efff195840d2b4008ed452839775"
2284
+ }
2285
+ },
2286
+ "e3d303158a894b048f99bf8984a6692a": {
2287
+ "model_module": "@jupyter-widgets/controls",
2288
+ "model_module_version": "2.0.0",
2289
+ "model_name": "HTMLModel",
2290
+ "state": {
2291
+ "layout": "IPY_MODEL_a749689397134443af37b1ccfa7d8e22",
2292
+ "style": "IPY_MODEL_3f0ac448c3c34e0d8b123118eb7933aa",
2293
+ "value": " 19/19 [00:00&lt;00:00, 4071.10it/s]"
2294
+ }
2295
+ },
2296
+ "e4de6f7c9c8c4afdb2c3bdeb5a1da73e": {
2297
+ "model_module": "@jupyter-widgets/controls",
2298
+ "model_module_version": "2.0.0",
2299
+ "model_name": "HTMLStyleModel",
2300
+ "state": {
2301
+ "description_width": "",
2302
+ "font_size": null,
2303
+ "text_color": null
2304
+ }
2305
+ },
2306
+ "e70e8ca28423417ea0a6c2f799216e83": {
2307
+ "model_module": "@jupyter-widgets/controls",
2308
+ "model_module_version": "2.0.0",
2309
+ "model_name": "HTMLModel",
2310
+ "state": {
2311
+ "layout": "IPY_MODEL_c6c89e3d686147bfa3a0d64a53401913",
2312
+ "style": "IPY_MODEL_7a95a0bbf7cb44e7a52c9a15f1931e77",
2313
+ "value": " 10%"
2314
+ }
2315
+ },
2316
+ "e7a0e0cbfdb44f8ebaaab4898eb7e5bb": {
2317
+ "model_module": "@jupyter-widgets/controls",
2318
+ "model_module_version": "2.0.0",
2319
+ "model_name": "HTMLStyleModel",
2320
+ "state": {
2321
+ "description_width": "",
2322
+ "font_size": null,
2323
+ "text_color": null
2324
+ }
2325
+ },
2326
+ "e869b2e5fca443f2abce088213b5b3a3": {
2327
+ "model_module": "@jupyter-widgets/base",
2328
+ "model_module_version": "2.0.0",
2329
+ "model_name": "LayoutModel",
2330
+ "state": {}
2331
+ },
2332
+ "e8bc898cab2647f99dc9e0276a4c5802": {
2333
+ "model_module": "@jupyter-widgets/controls",
2334
+ "model_module_version": "2.0.0",
2335
+ "model_name": "HTMLStyleModel",
2336
+ "state": {
2337
+ "description_width": "",
2338
+ "font_size": null,
2339
+ "text_color": null
2340
+ }
2341
+ },
2342
+ "ebbe757b21d34be8b2a456a90366d590": {
2343
+ "model_module": "@jupyter-widgets/controls",
2344
+ "model_module_version": "2.0.0",
2345
+ "model_name": "HTMLStyleModel",
2346
+ "state": {
2347
+ "description_width": "",
2348
+ "font_size": null,
2349
+ "text_color": null
2350
+ }
2351
+ },
2352
+ "ed014a43707a4ac099f4d3f135b9ae80": {
2353
+ "model_module": "@jupyter-widgets/base",
2354
+ "model_module_version": "2.0.0",
2355
+ "model_name": "LayoutModel",
2356
+ "state": {}
2357
+ },
2358
+ "ee8d0ef1e6374952a0ab056b4fe78936": {
2359
+ "model_module": "@jupyter-widgets/base",
2360
+ "model_module_version": "2.0.0",
2361
+ "model_name": "LayoutModel",
2362
+ "state": {}
2363
+ },
2364
+ "f03cd6a734044cd4a575a86860b7d027": {
2365
+ "model_module": "@jupyter-widgets/base",
2366
+ "model_module_version": "2.0.0",
2367
+ "model_name": "LayoutModel",
2368
+ "state": {}
2369
+ },
2370
+ "f03f2a5969d14a1db67bbfe9d28fa7cc": {
2371
+ "model_module": "@jupyter-widgets/base",
2372
+ "model_module_version": "2.0.0",
2373
+ "model_name": "LayoutModel",
2374
+ "state": {}
2375
+ },
2376
+ "f0c93b13e434427898f8f87f8aa3ef25": {
2377
+ "model_module": "@jupyter-widgets/controls",
2378
+ "model_module_version": "2.0.0",
2379
+ "model_name": "HTMLStyleModel",
2380
+ "state": {
2381
+ "description_width": "",
2382
+ "font_size": null,
2383
+ "text_color": null
2384
+ }
2385
+ },
2386
+ "f156c7882d814602b5c577a8ef7eba94": {
2387
+ "model_module": "@jupyter-widgets/base",
2388
+ "model_module_version": "2.0.0",
2389
+ "model_name": "LayoutModel",
2390
+ "state": {}
2391
+ },
2392
+ "f164dc377ac14ef88d42367a75820482": {
2393
+ "model_module": "@jupyter-widgets/controls",
2394
+ "model_module_version": "2.0.0",
2395
+ "model_name": "HTMLStyleModel",
2396
+ "state": {
2397
+ "description_width": "",
2398
+ "font_size": null,
2399
+ "text_color": null
2400
+ }
2401
+ },
2402
+ "f3243b172bfd416289669c713857c8f2": {
2403
+ "model_module": "@jupyter-widgets/controls",
2404
+ "model_module_version": "2.0.0",
2405
+ "model_name": "HTMLModel",
2406
+ "state": {
2407
+ "layout": "IPY_MODEL_63083946b8b84267b420430d950b1930",
2408
+ "style": "IPY_MODEL_633906c1efea4d78b6d3c80c8dabe668",
2409
+ "value": " 3/29 [00:25&lt;03:43,  8.59s/it]"
2410
+ }
2411
+ },
2412
+ "f3e63e0a4fcb4754b1fc9c89b86f035d": {
2413
+ "model_module": "@jupyter-widgets/controls",
2414
+ "model_module_version": "2.0.0",
2415
+ "model_name": "HBoxModel",
2416
+ "state": {
2417
+ "children": [
2418
+ "IPY_MODEL_201b9069e1134d5fa0cea2fa6270c27f",
2419
+ "IPY_MODEL_70aa20bc35f54b12b7b7dd52064adaa4",
2420
+ "IPY_MODEL_b85fc632bd20492bbeafd934d3fa780b"
2421
+ ],
2422
+ "layout": "IPY_MODEL_f54524d6990e4f849d43017c03f2dee4"
2423
+ }
2424
+ },
2425
+ "f42a7f7b438a4d0094338b4f0ea4c693": {
2426
+ "model_module": "@jupyter-widgets/base",
2427
+ "model_module_version": "2.0.0",
2428
+ "model_name": "LayoutModel",
2429
+ "state": {}
2430
+ },
2431
+ "f54524d6990e4f849d43017c03f2dee4": {
2432
+ "model_module": "@jupyter-widgets/base",
2433
+ "model_module_version": "2.0.0",
2434
+ "model_name": "LayoutModel",
2435
+ "state": {}
2436
+ },
2437
+ "f6ecccb08b974283aa130f95026428cb": {
2438
+ "model_module": "@jupyter-widgets/base",
2439
+ "model_module_version": "2.0.0",
2440
+ "model_name": "LayoutModel",
2441
+ "state": {}
2442
+ },
2443
+ "f95e7c0d663b400fa37d209004544470": {
2444
+ "model_module": "@jupyter-widgets/base",
2445
+ "model_module_version": "2.0.0",
2446
+ "model_name": "LayoutModel",
2447
+ "state": {}
2448
+ },
2449
+ "f9984d78b7ec4000a2baf41d7d4ff9d8": {
2450
+ "model_module": "@jupyter-widgets/controls",
2451
+ "model_module_version": "2.0.0",
2452
+ "model_name": "HBoxModel",
2453
+ "state": {
2454
+ "children": [
2455
+ "IPY_MODEL_56acbad3ec18465389c8084e847b5d1e",
2456
+ "IPY_MODEL_c0467c436bdf4576b7072a658154b8eb",
2457
+ "IPY_MODEL_52d1c4450d2c482a81be7167674e59fd"
2458
+ ],
2459
+ "layout": "IPY_MODEL_95bb6baeb60e4aeab8359879382c8e73"
2460
+ }
2461
+ },
2462
+ "fce806ac73224b399c8724f8c7bc97c6": {
2463
+ "model_module": "@jupyter-widgets/controls",
2464
+ "model_module_version": "2.0.0",
2465
+ "model_name": "HTMLStyleModel",
2466
+ "state": {
2467
+ "description_width": "",
2468
+ "font_size": null,
2469
+ "text_color": null
2470
+ }
2471
+ },
2472
+ "fdbe092b69a8442c9181ff00d44002cf": {
2473
+ "model_module": "@jupyter-widgets/base",
2474
+ "model_module_version": "2.0.0",
2475
+ "model_name": "LayoutModel",
2476
+ "state": {}
2477
+ },
2478
+ "fe1e85dd7119422a89688939420ae705": {
2479
+ "model_module": "@jupyter-widgets/controls",
2480
+ "model_module_version": "2.0.0",
2481
+ "model_name": "HTMLModel",
2482
+ "state": {
2483
+ "layout": "IPY_MODEL_25dd92e9748b478586a15a3b2115b106",
2484
+ "style": "IPY_MODEL_675e3757f1c448b6808ee2bcef0674af",
2485
+ "value": " 21/21 [00:00&lt;00:00, 4935.03it/s]"
2486
+ }
2487
+ },
2488
+ "fe5718022ac24b5b9a0955ca9c48dad1": {
2489
+ "model_module": "@jupyter-widgets/controls",
2490
+ "model_module_version": "2.0.0",
2491
+ "model_name": "HTMLStyleModel",
2492
+ "state": {
2493
+ "description_width": "",
2494
+ "font_size": null,
2495
+ "text_color": null
2496
+ }
2497
+ }
2498
+ },
2499
  "version_major": 2,
2500
  "version_minor": 0
2501
  }