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cyrusyc commited on Jun 27

Commit

d7d26c2

•

1 Parent(s): 056d8d3

implement app scaffold, add diatomics visualization

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Files changed (28) hide show

.gitignore +1 -0
mlip_arena/tasks/diatomics/gpaw/AlAl_AFM/traj.extxyz +108 -0
mlip_arena/tasks/diatomics/gpaw/BB_AFM/traj.extxyz +100 -0
mlip_arena/tasks/diatomics/gpaw/CC_AFM/traj.extxyz +92 -0
mlip_arena/tasks/diatomics/gpaw/ClCl_AFM/traj.extxyz +44 -0
mlip_arena/tasks/diatomics/gpaw/HH_AFM/traj.extxyz +68 -0
mlip_arena/tasks/diatomics/gpaw/HH_FM/traj.extxyz +16 -0
mlip_arena/tasks/diatomics/gpaw/HH_NM/traj.extxyz +64 -0
mlip_arena/tasks/diatomics/gpaw/HeHe_AFM/traj.extxyz +80 -0
mlip_arena/tasks/diatomics/gpaw/HeHe_NM/traj.extxyz +80 -0
mlip_arena/tasks/diatomics/gpaw/KK_AFM/traj.extxyz +120 -0
mlip_arena/tasks/diatomics/gpaw/LiLi_AFM/traj.extxyz +104 -0
mlip_arena/tasks/diatomics/gpaw/LiLi_NM/traj.extxyz +100 -0
mlip_arena/tasks/diatomics/gpaw/MgMg_AFM/traj.extxyz +28 -0
mlip_arena/tasks/diatomics/gpaw/MgMg_FM/traj.extxyz +120 -0
mlip_arena/tasks/diatomics/gpaw/NN_AFM/traj.extxyz +84 -0
mlip_arena/tasks/diatomics/gpaw/NaNa_AFM/traj.extxyz +112 -0
mlip_arena/tasks/diatomics/gpaw/NeNe_AFM/traj.extxyz +84 -0
mlip_arena/tasks/diatomics/gpaw/OO_AFM/traj.extxyz +76 -0
mlip_arena/tasks/diatomics/gpaw/PP_AFM/traj.extxyz +92 -0
mlip_arena/tasks/diatomics/gpaw/SS_AFM/traj.extxyz +48 -0
mlip_arena/tasks/diatomics/gpaw/SiSi_AFM/traj.extxyz +64 -0
serve/app.py +0 -64
serve/reports/alerts.py +4 -0
serve/reports/bugs.py +4 -0
serve/reports/dashboard.py +23 -0
serve/tools/history.py +28 -0
serve/tools/search.py +4 -0

.gitignore CHANGED Viewed

@@ -3,6 +3,7 @@ __pycache__/
 *.py[cod]
 *$py.class
 tests/
 # C extensions
 *.so

 *.py[cod]
 *$py.class
 tests/
+*.out
 # C extensions
 *.so

mlip_arena/tasks/diatomics/gpaw/AlAl_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,108 @@

+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"
+Al       3.48750000       6.97500000       6.97500000       1.00000000       0.15369456
+Al      10.46250000       6.97500000       6.97500000      -1.00000000      -0.15369456
+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=-0.6219467088788766 free_energy=-0.6219467088788766 dipole="8.875309636845596e-15 -7.33315782452558e-08 -1.515109772333393e-07" magmom=-3.5896005129620507e-16 pbc="T T T"
+Al       3.59371154       6.97500000       6.97500000       1.00000000       0.15354699
+Al      10.35628846       6.97500000       6.97500000      -1.00000000      -0.15354699
+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=-0.6243302488383324 free_energy=-0.6243302488383324 dipole="-1.4875787528064904e-14 -5.6748056138324124e-08 -9.817299463588102e-08" magmom=-1.8464343279976027e-15 pbc="T T T"
+Al       3.69992308       6.97500000       6.97500000       1.00000000       0.15307772
+Al      10.25007692       6.97500000       6.97500000      -1.00000000      -0.15307772
+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=-0.6285904179108008 free_energy=-0.6285904179108008 dipole="1.0568002669492014e-15 -6.554787084041761e-08 -1.0405598532328433e-07" magmom=1.242100911052013e-15 pbc="T T T"
+Al       3.80613462       6.97500000       6.97500000       1.00000000       0.15225439
+Al      10.14386538       6.97500000       6.97500000      -1.00000000      -0.15225439
+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=-0.6351912001297053 free_energy=-0.6351912001297053 dipole="8.538872224240058e-15 -1.1012380841720132e-07 -1.4129108546456415e-07" magmom=-2.7301068984096275e-15 pbc="T T T"
+Al       3.91234615       6.97500000       6.97500000       1.00000000       0.15100485
+Al      10.03765385       6.97500000       6.97500000      -1.00000000      -0.15100485
+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=-0.6448433146973004 free_energy=-0.6448433146973004 dipole="-6.32006834727156e-16 -9.845412252132663e-08 -9.038992781131464e-08" magmom=-4.074700359568618e-15 pbc="T T T"
+Al       4.01855769       6.97500000       6.97500000       1.00000000       0.14915445
+Al       9.93144231       6.97500000       6.97500000      -1.00000000      -0.14915445
+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=-0.6585734941091415 free_energy=-0.6585734941091415 dipole="6.94364337846804e-16 -5.408769024873925e-08 3.264724266858107e-08" magmom=-6.393995571623049e-15 pbc="T T T"
+Al       4.12476923       6.97500000       6.97500000       1.00000000       0.14646076
+Al       9.82523077       6.97500000       6.97500000      -1.00000000      -0.14646076
+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=-0.6778223064732154 free_energy=-0.6778223064732154 dipole="1.0829966804732836e-16 -7.618818055947122e-08 6.160161569491757e-08" magmom=4.591667455545961e-16 pbc="T T T"
+Al       4.23098077       6.97500000       6.97500000       1.00000000       0.14261859
+Al       9.71901923       6.97500000       6.97500000      -1.00000000      -0.14261859
+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=-0.704586737205112 free_energy=-0.704586737205112 dipole="-3.1042917577100925e-14 -1.1350592970825699e-07 7.773744794192934e-08" magmom=-1.4662860181781592e-15 pbc="T T T"
+Al       4.33719231       6.97500000       6.97500000       1.00000000       0.13705960
+Al       9.61280769       6.97500000       6.97500000      -1.00000000      -0.13705960
+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=-0.7416152861921851 free_energy=-0.7416152861921851 dipole="-1.9776787724214112e-13 -1.3076172726153117e-07 1.4275138554194158e-07" magmom=4.170437006912502e-15 pbc="T T T"
+Al       4.44340385       6.97500000       6.97500000       1.00000000       0.12905575
+Al       9.50659615       6.97500000       6.97500000      -1.00000000      -0.12905575
+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=-0.7926799504380018 free_energy=-0.7926799504380018 dipole="-7.226536449070043e-12 -1.2573981649106995e-07 3.8864063181783755e-07" magmom=3.5360426139230188e-15 pbc="T T T"
+Al       4.54961538       6.97500000       6.97500000       1.00000000       0.11698093
+Al       9.40038462       6.97500000       6.97500000      -1.00000000      -0.11698093
+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=-0.8629470727003025 free_energy=-0.8629470727003025 dipole="3.556230515314992e-09 -2.7807322988153394e-07 1.540681474268477e-06" magmom=-4.1601578191565165e-16 pbc="T T T"
+Al       4.65582692       6.97500000       6.97500000       1.00000000       0.09766775
+Al       9.29417308       6.97500000       6.97500000      -1.00000000      -0.09766775
+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=-0.9595060685451859 free_energy=-0.9595060685451859 dipole="9.939519936355095e-08 -5.84190770051821e-07 4.963050907688236e-06" magmom=8.739982800520907e-14 pbc="T T T"
+Al       4.76203846       6.97500000       6.97500000       1.00000000       0.06176082
+Al       9.18796154       6.97500000       6.97500000      -1.00000000      -0.06176082
+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=-1.267437170171436 free_energy=-1.267437170171436 dipole="5.224114439015155e-06 -2.9777542883834636e-06 1.645615936820468e-05" magmom=5.531430575063449e-14 pbc="T T T"
+Al       4.86825000       6.97500000       6.97500000       1.00000000       0.00032300
+Al       9.08175000       6.97500000       6.97500000      -1.00000000      -0.00031875
+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=-1.4079941729045744 free_energy=-1.4079941729045744 dipole="-2.1362419122395366e-05 -1.0293272690212933e-07 1.038459817127984e-07" magmom=4.856210641688353e-09 pbc="T T T"
+Al       4.97446154       6.97500000       6.97500000       1.00000000       0.00000833
+Al       8.97553846       6.97500000       6.97500000      -1.00000000      -0.00000791
+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=-1.5581230188743378 free_energy=-1.5581230188743378 dipole="-2.1750659289109113e-06 -6.727232645881669e-08 1.6461286542680374e-07" magmom=1.901393281288933e-09 pbc="T T T"
+Al       5.08067308       6.97500000       6.97500000       1.00000000       0.00000029
+Al       8.86932692       6.97500000       6.97500000      -1.00000000      -0.00000016
+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=-1.7128073629408975 free_energy=-1.7128073629408975 dipole="-2.5444649903980966e-07 -5.441246397051998e-08 8.222288008638125e-09" magmom=1.6478737031576863e-10 pbc="T T T"
+Al       5.18688462       6.97500000       6.97500000       1.00000000       0.00000008
+Al       8.76311538       6.97500000       6.97500000      -1.00000000      -0.00000000
+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=-1.8639212421768896 free_energy=-1.8639212421768896 dipole="8.213681941097534e-09 -5.2174531784555236e-08 -2.574647398177945e-09" magmom=-2.2243136969404205e-11 pbc="T T T"
+Al       5.29309615       6.97500000       6.97500000       1.00000000       0.00000002
+Al       8.65690385       6.97500000       6.97500000      -1.00000000       0.00000001
+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=-1.998357463848175 free_energy=-1.998357463848175 dipole="-4.5227670447197124e-11 -6.92569997435782e-08 -1.2373957331793428e-08" magmom=-3.307268411853937e-11 pbc="T T T"
+Al       5.39930769       6.97500000       6.97500000       1.00000000       0.00000001
+Al       8.55069231       6.97500000       6.97500000      -1.00000000       0.00000000
+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=-2.0944026842619055 free_energy=-2.0944026842619055 dipole="2.850866595324477e-10 -5.9192232871971734e-08 -7.621452935695489e-08" magmom=1.56232636541633e-11 pbc="T T T"
+Al       5.50551923       6.97500000       6.97500000       1.00000000       0.00000000
+Al       8.44448077       6.97500000       6.97500000      -1.00000000       0.00000000
+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=-2.1143371099724053 free_energy=-2.1143371099724053 dipole="-1.487623441521709e-10 -4.321391625060662e-08 7.24434708028127e-09" magmom=3.7376727704096456e-11 pbc="T T T"
+Al       5.61173077       6.97500000       6.97500000       1.00000000       0.00000001
+Al       8.33826923       6.97500000       6.97500000      -1.00000000       0.00000001
+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=-1.9897818939177023 free_energy=-1.9897818939177023 dipole="-2.634522713411097e-10 -2.7610198105096165e-06 -6.321743670524253e-07" magmom=2.095634881139127e-12 pbc="T T T"
+Al       5.71794231       6.97500000       6.97500000       1.00000000       0.00000001
+Al       8.23205769       6.97500000       6.97500000      -1.00000000       0.00000001
+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=-1.9835177346523165 free_energy=-1.9835177346523165 dipole="-6.009654823032084e-06 0.0008471177211381826 -0.00048209236599429975" magmom=6.202772721315827e-14 pbc="T T T"
+Al       5.82415385       6.97500000       6.97500000       1.00000000      -0.00000213
+Al       8.12584615       6.97500000       6.97500000      -1.00000000      -0.00000424
+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=-1.3204249362061988 free_energy=-1.3204249362061988 dipole="6.631029021182319e-10 1.2629162526420803e-05 -5.629328999872716e-06" magmom=-1.105389832956835e-08 pbc="T T T"
+Al       5.93036538       6.97500000       6.97500000       1.00000000      -0.00000092
+Al       8.01963462       6.97500000       6.97500000      -1.00000000       0.00000086
+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=0.3488769610296157 free_energy=0.3488769610296157 dipole="3.80160592130083e-09 4.754144678326283e-08 -2.4658189701834224e-08" magmom=-1.9072356412261035e-13 pbc="T T T"
+Al       6.03657692       6.97500000       6.97500000       1.00000000      -0.00000019
+Al       7.91342308       6.97500000       6.97500000      -1.00000000       0.00000018
+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=3.8255572366167505 free_energy=3.8255572366167505 dipole="-4.047762428028649e-10 -1.6580222554784725e-08 -2.830385653788117e-08" magmom=7.844360357298835e-14 pbc="T T T"
+Al       6.14278846       6.97500000       6.97500000       1.00000000      -0.00000002
+Al       7.80721154       6.97500000       6.97500000      -1.00000000       0.00000002
+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=10.319383558607973 free_energy=10.319383558607973 dipole="6.3683016593064014e-12 -4.6173043228936445e-08 -7.584860963825e-08" magmom=1.3838735822921952e-13 pbc="T T T"
+Al       6.24900000       6.97500000       6.97500000       1.00000000      -0.00000000
+Al       7.70100000       6.97500000       6.97500000      -1.00000000      -0.00000000

mlip_arena/tasks/diatomics/gpaw/BB_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,100 @@

+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"
+B        2.96050000       5.92100000       5.92100000       1.00000000       0.18611227
+B        8.88150000       5.92100000       5.92100000      -1.00000000      -0.18611227
+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=-0.9219073781153212 free_energy=-0.9219073781153212 dipole="1.8944504479805428e-14 -9.259066115562577e-08 -1.8695189588761722e-07" magmom=1.2823197514325013e-14 pbc="T T T"
+B        3.06722917       5.92100000       5.92100000       1.00000000       0.18606526
+B        8.77477083       5.92100000       5.92100000      -1.00000000      -0.18606526
+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=-0.922972885740799 free_energy=-0.922972885740799 dipole="-1.7729770372487238e-16 -6.518372047423413e-08 -1.6754592276882123e-07" magmom=-9.237941190862134e-15 pbc="T T T"
+B        3.17395833       5.92100000       5.92100000       1.00000000       0.18590602
+B        8.66804167       5.92100000       5.92100000      -1.00000000      -0.18590602
+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=-0.9249350080571797 free_energy=-0.9249350080571797 dipole="1.1417012893942337e-14 -4.2465322954690405e-08 -1.508375605540916e-07" magmom=-1.0126460273080194e-15 pbc="T T T"
+B        3.28068750       5.92100000       5.92100000       1.00000000       0.18560932
+B        8.56131250       5.92100000       5.92100000      -1.00000000      -0.18560932
+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=-0.9281082725069247 free_energy=-0.9281082725069247 dipole="3.167010859559062e-14 -4.712582749627457e-08 -4.289802510894822e-08" magmom=-6.050174136967843e-16 pbc="T T T"
+B        3.38741667       5.92100000       5.92100000       1.00000000       0.18512074
+B        8.45458333       5.92100000       5.92100000      -1.00000000      -0.18512074
+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=-0.9330559128849161 free_energy=-0.9330559128849161 dipole="1.346064810803008e-15 -7.870541750556359e-08 -2.5457536458516965e-07" magmom=-2.1463738676790863e-15 pbc="T T T"
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+B        8.34785417       5.92100000       5.92100000      -1.00000000      -0.18434533
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+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"
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+B        8.24112500       5.92100000       5.92100000      -1.00000000      -0.18313007
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+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"
+B        3.70760417       5.92100000       5.92100000       1.00000000       0.18123206
+B        8.13439583       5.92100000       5.92100000      -1.00000000      -0.18123206
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+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"
+B        3.81433333       5.92100000       5.92100000       1.00000000       0.17824367
+B        8.02766667       5.92100000       5.92100000      -1.00000000      -0.17824367
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+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"
+B        3.92106250       5.92100000       5.92100000       1.00000000       0.17347399
+B        7.92093750       5.92100000       5.92100000      -1.00000000      -0.17347399
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+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"
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+B        7.81420833       5.92100000       5.92100000      -1.00000000      -0.16567873
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+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"
+B        4.13452083       5.92100000       5.92100000       1.00000000       0.15214823
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+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"
+B        4.24125000       5.92100000       5.92100000       1.00000000       0.12492189
+B        7.60075000       5.92100000       5.92100000      -1.00000000      -0.12492189
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+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"
+B        4.34797917       5.92100000       5.92100000       1.00000000       0.06358426
+B        7.49402083       5.92100000       5.92100000      -1.00000000      -0.06358480
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+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"
+B        4.45470833       5.92100000       5.92100000       1.00000000       0.02265797
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+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"
+B        4.56143750       5.92100000       5.92100000       1.00000000       0.00004972
+B        7.28056250       5.92100000       5.92100000      -1.00000000      -0.00003095
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+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"
+B        4.66816667       5.92100000       5.92100000       1.00000000       0.00000772
+B        7.17383333       5.92100000       5.92100000      -1.00000000       0.00000793
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+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"
+B        4.77489583       5.92100000       5.92100000       1.00000000       0.00000688
+B        7.06710417       5.92100000       5.92100000      -1.00000000       0.00000690
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+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"
+B        4.88162500       5.92100000       5.92100000       1.00000000       0.00000758
+B        6.96037500       5.92100000       5.92100000      -1.00000000       0.00000731
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+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"
+B        4.98835417       5.92100000       5.92100000       1.00000000       0.00000883
+B        6.85364583       5.92100000       5.92100000      -1.00000000       0.00000858
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+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"
+B        5.09508333       5.92100000       5.92100000       1.00000000       0.00000648
+B        6.74691667       5.92100000       5.92100000      -1.00000000       0.00000648
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+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"
+B        5.20181250       5.92100000       5.92100000       1.00000000       0.00050829
+B        6.64018750       5.92100000       5.92100000      -1.00000000      -0.00050764
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+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"
+B        5.30854167       5.92100000       5.92100000       1.00000000      -0.00009866
+B        6.53345833       5.92100000       5.92100000      -1.00000000       0.00009771
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+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"
+B        5.41527083       5.92100000       5.92100000       1.00000000      -0.00001324
+B        6.42672917       5.92100000       5.92100000      -1.00000000       0.00001258
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+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"
+B        5.52200000       5.92100000       5.92100000       1.00000000       0.00006528
+B        6.32000000       5.92100000       5.92100000      -1.00000000      -0.00001641

mlip_arena/tasks/diatomics/gpaw/CC_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,92 @@

+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"
+C        2.74350000       5.48700000       5.48700000       2.00000000       0.65548091
+C        8.23050000       5.48700000       5.48700000      -2.00000000      -0.65548091
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+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"
+C        2.85179545       5.48700000       5.48700000       2.00000000       0.65518156
+C        8.12220455       5.48700000       5.48700000      -2.00000000      -0.65518156
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+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"
+C        2.96009091       5.48700000       5.48700000       2.00000000       0.65510592
+C        8.01390909       5.48700000       5.48700000      -2.00000000      -0.65510592
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+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"
+C        3.06838636       5.48700000       5.48700000       2.00000000       0.65496662
+C        7.90561364       5.48700000       5.48700000      -2.00000000      -0.65496662
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+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"
+C        3.17668182       5.48700000       5.48700000       2.00000000       0.65470569
+C        7.79731818       5.48700000       5.48700000      -2.00000000      -0.65470569
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+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"
+C        3.28497727       5.48700000       5.48700000       2.00000000       0.65424736
+C        7.68902273       5.48700000       5.48700000      -2.00000000      -0.65424736
+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=-2.7762520505976527 free_energy=-2.7762520505976527 dipole="4.446391485778691e-15 2.6149948193437346e-09 2.3073639341225343e-06" magmom=1.2922442573241364e-15 pbc="T T T"
+C        3.39327273       5.48700000       5.48700000       2.00000000       0.65345015
+C        7.58072727       5.48700000       5.48700000      -2.00000000      -0.65345015
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+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"
+C        3.50156818       5.48700000       5.48700000       2.00000000       0.65206222
+C        7.47243182       5.48700000       5.48700000      -2.00000000      -0.65206222
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+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"
+C        3.60986364       5.48700000       5.48700000       2.00000000       0.64962461
+C        7.36413636       5.48700000       5.48700000      -2.00000000      -0.64962461
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+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"
+C        3.71815909       5.48700000       5.48700000       2.00000000       0.64533920
+C        7.25584091       5.48700000       5.48700000      -2.00000000      -0.64533920
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+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"
+C        3.82645455       5.48700000       5.48700000       2.00000000       0.63773437
+C        7.14754545       5.48700000       5.48700000      -2.00000000      -0.63773437
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+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"
+C        3.93475000       5.48700000       5.48700000       2.00000000       0.62379785
+C        7.03925000       5.48700000       5.48700000      -2.00000000      -0.62379785
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+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"
+C        4.04304545       5.48700000       5.48700000       2.00000000       0.59753705
+C        6.93095455       5.48700000       5.48700000      -2.00000000      -0.59753705
+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=-3.244214373496661 free_energy=-3.244214373496661 dipole="1.5432858313415962e-08 1.0845919764878903e-08 6.655604331164829e-06" magmom=-9.828436309713025e-16 pbc="T T T"
+C        4.15134091       5.48700000       5.48700000       2.00000000       0.54625279
+C        6.82265909       5.48700000       5.48700000      -2.00000000      -0.54625278
+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=-3.6036220871688323 free_energy=-3.6036220871688323 dipole="7.380298170972485e-05 7.824537683222508e-08 -3.49825216351001e-05" magmom=-4.0514995329997416e-14 pbc="T T T"
+C        4.25963636       5.48700000       5.48700000       2.00000000       0.45112405
+C        6.71436364       5.48700000       5.48700000      -2.00000000      -0.45071936
+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=-4.1689747758356415 free_energy=-4.1689747758356415 dipole="1.325521596986613e-06 -4.521720197225431e-08 3.375469807186556e-08" magmom=4.251168153260451e-15 pbc="T T T"
+C        4.36793182       5.48700000       5.48700000       2.00000000       0.34570521
+C        6.60606818       5.48700000       5.48700000      -2.00000000      -0.34570472
+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=-5.690276122017274 free_energy=-5.690276122017274 dipole="-0.0002160899003488755 -3.617935534093717e-08 5.408244963772115e-09" magmom=-9.90668643988243e-15 pbc="T T T"
+C        4.47622727       5.48700000       5.48700000       2.00000000      -0.00524129
+C        6.49777273       5.48700000       5.48700000      -2.00000000       0.00522093
+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=-6.8768177619563 free_energy=-6.8768177619563 dipole="-0.00017733706807175235 -1.180296926497403e-10 2.4142922046818775e-08" magmom=-1.3744198832924764e-12 pbc="T T T"
+C        4.58452273       5.48700000       5.48700000       2.00000000       0.00010095
+C        6.38947727       5.48700000       5.48700000      -2.00000000      -0.00009315
+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=-8.050243176813332 free_energy=-8.050243176813332 dipole="-9.029688351913088e-05 -1.8445956260112568e-07 -2.7094021780642974e-07" magmom=-1.117344359426814e-09 pbc="T T T"
+C        4.69281818       5.48700000       5.48700000       2.00000000       0.00000255
+C        6.28118182       5.48700000       5.48700000      -2.00000000      -0.00000213
+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=-9.401524142638912 free_energy=-9.401524142638912 dipole="-4.5324095730448635e-07 7.794509737658942e-05 -0.001100299468756467" magmom=-6.352069478049449e-14 pbc="T T T"
+C        4.80111364       5.48700000       5.48700000       2.00000000      -0.00016351
+C        6.17288636       5.48700000       5.48700000      -2.00000000      -0.00016353
+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=-8.804860734554325 free_energy=-8.804860734554325 dipole="2.925284405666808e-10 -1.0608773047719583e-05 -1.2819746503013897e-05" magmom=-6.91326705351527e-09 pbc="T T T"
+C        4.90940909       5.48700000       5.48700000       2.00000000      -0.00000135
+C        6.06459091       5.48700000       5.48700000      -2.00000000      -0.00000133
+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=-1.4322960447935487 free_energy=-1.4322960447935487 dipole="3.935902993991415e-05 2.393099690930162e-08 -7.695749169599138e-08" magmom=2.6935298607006407e-12 pbc="T T T"
+C        5.01770455       5.48700000       5.48700000       2.00000000      -0.00019389
+C        5.95629545       5.48700000       5.48700000      -2.00000000       0.00019383
+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=27.001686974759714 free_energy=27.001686974759714 dipole="2.5428519383427252e-05 -4.58389429159665e-06 -3.633769859261708e-07" magmom=-3.1392277290794954e-11 pbc="T T T"
+C        5.12600000       5.48700000       5.48700000       2.00000000      -0.00000085
+C        5.84800000       5.48700000       5.48700000      -2.00000000       0.00000564

mlip_arena/tasks/diatomics/gpaw/ClCl_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,44 @@

+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"
+Cl       2.82100000       5.64200000       5.64200000       5.00000000       0.41312521
+Cl       8.46300000       5.64200000       5.64200000      -5.00000000      -0.41312521
+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=-0.669248092812297 free_energy=-0.669248092812297 dipole="-5.065191374656077e-15 3.5357172238361866e-10 4.5644989883679956e-08" magmom=1.785286845762737e-15 pbc="T T T"
+Cl       2.92619048       5.64200000       5.64200000       5.00000000       0.41320521
+Cl       8.35780952       5.64200000       5.64200000      -5.00000000      -0.41320521
+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=-0.6695603478681187 free_energy=-0.6695603478681187 dipole="-1.3401513680029774e-14 4.1446609485144544e-08 7.923191209649764e-08" magmom=-4.582383432708e-16 pbc="T T T"
+Cl       3.03138095       5.64200000       5.64200000       5.00000000       0.41320431
+Cl       8.25261905       5.64200000       5.64200000      -5.00000000      -0.41320431
+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=-0.6700477100633996 free_energy=-0.6700477100633996 dipole="-2.0211351654238062e-14 2.492525214972809e-08 5.6071505498854984e-08" magmom=-2.5367858312595434e-15 pbc="T T T"
+Cl       3.13657143       5.64200000       5.64200000       5.00000000       0.41319893
+Cl       8.14742857       5.64200000       5.64200000      -5.00000000      -0.41319893
+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=-0.6706382596056603 free_energy=-0.6706382596056603 dipole="-9.913922247462182e-16 1.9541586247480363e-08 5.7577409379245094e-08" magmom=-8.368321746354002e-15 pbc="T T T"
+Cl       3.24176190       5.64200000       5.64200000       5.00000000       0.41318601
+Cl       8.04223810       5.64200000       5.64200000      -5.00000000      -0.41318601
+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=-0.6711558026311287 free_energy=-0.6711558026311287 dipole="1.3237891706098684e-14 2.5020112844144682e-08 2.8448263284693913e-08" magmom=-3.330463801054846e-15 pbc="T T T"
+Cl       3.34695238       5.64200000       5.64200000       5.00000000       0.41316544
+Cl       7.93704762       5.64200000       5.64200000      -5.00000000      -0.41316544
+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=-0.671230544713201 free_energy=-0.671230544713201 dipole="-4.580446660901029e-16 -6.0533841897910044e-09 2.5302429055612886e-08" magmom=1.5018553247106044e-15 pbc="T T T"
+Cl       3.45214286       5.64200000       5.64200000       5.00000000       0.41312510
+Cl       7.83185714       5.64200000       5.64200000      -5.00000000      -0.41312510
+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=-0.6701132644317197 free_energy=-0.6701132644317197 dipole="2.461270667354839e-15 -1.2942799598166734e-08 2.5366403493109488e-09" magmom=-3.1850976731988263e-15 pbc="T T T"
+Cl       3.55733333       5.64200000       5.64200000       5.00000000       0.41305093
+Cl       7.72666667       5.64200000       5.64200000      -5.00000000      -0.41305093
+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=-0.6663076419461832 free_energy=-0.6663076419461832 dipole="4.953330224706433e-15 2.4647054844212883e-08 3.0861594294492734e-08" magmom=3.216082766708479e-15 pbc="T T T"
+Cl       3.66252381       5.64200000       5.64200000       5.00000000       0.41291177
+Cl       7.62147619       5.64200000       5.64200000      -5.00000000      -0.41291177
+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=-0.6568947846331168 free_energy=-0.6568947846331168 dipole="-1.3626896706613912e-14 5.6050165815104906e-08 8.765877111340773e-08" magmom=-4.2396721932748986e-15 pbc="T T T"
+Cl       3.76771429       5.64200000       5.64200000       5.00000000       0.41264785
+Cl       7.51628571       5.64200000       5.64200000      -5.00000000      -0.41264785
+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=-0.6362307456758872 free_energy=-0.6362307456758872 dipole="-6.23444412816076e-13 4.224599845528633e-08 9.766026461949354e-08" magmom=-7.0067028017747165e-15 pbc="T T T"
+Cl       3.87290476       5.64200000       5.64200000       5.00000000       0.41212465
+Cl       7.41109524       5.64200000       5.64200000      -5.00000000      -0.41212465

mlip_arena/tasks/diatomics/gpaw/HH_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,68 @@

+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"
+H        1.86000000       3.72000000       3.72000000       1.00000000       0.26107362
+H        5.58000000       3.72000000       3.72000000      -1.00000000      -0.26108224
+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=-2.2442121944128988 free_energy=-2.2442121944128988 dipole="-0.00045133074720477484 -5.1421943694589105e-06 -7.29936824305506e-06" magmom=3.4693707189883613e-16 pbc="T T T"
+H        1.96704687       3.72000000       3.72000000       1.00000000       0.26089610
+H        5.47295313       3.72000000       3.72000000      -1.00000000      -0.26096355
+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=-2.2468182679938447 free_energy=-2.2468182679938447 dipole="3.3158606116598122e-06 -1.0416047769817022e-06 -2.570910819173947e-06" magmom=6.218962316146583e-14 pbc="T T T"
+H        2.07409375       3.72000000       3.72000000       1.00000000       0.26045172
+H        5.36590625       3.72000000       3.72000000      -1.00000000      -0.26044004
+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=-2.2517320960005676 free_energy=-2.2517320960005676 dipole="7.132719028220143e-05 -1.9297264612739373e-06 -4.628072633261108e-06" magmom=-2.906844280255519e-15 pbc="T T T"
+H        2.18114062       3.72000000       3.72000000       1.00000000       0.26013764
+H        5.25885938       3.72000000       3.72000000      -1.00000000      -0.26006253
+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=-2.2610420287732924 free_energy=-2.2610420287732924 dipole="0.00029053563666901555 4.059882429346668e-06 4.018459599340538e-06" magmom=5.924747285390285e-15 pbc="T T T"
+H        2.28818750       3.72000000       3.72000000       1.00000000       0.25863358
+H        5.15181250       3.72000000       3.72000000      -1.00000000      -0.25871908
+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=-2.2847611869677413 free_energy=-2.2847611869677413 dipole="-0.0057630978708140025 -2.284036991051847e-06 -6.307681930091821e-07" magmom=3.2311189856505662e-15 pbc="T T T"
+H        2.39523437       3.72000000       3.72000000       1.00000000       0.25708417
+H        5.04476563       3.72000000       3.72000000      -1.00000000      -0.25683278
+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=-2.3280964223384486 free_energy=-2.3280964223384486 dipole="-7.207881375168009e-05 -1.2319925175284752e-06 -2.45642767923696e-06" magmom=-2.861715398523315e-07 pbc="T T T"
+H        2.50228125       3.72000000       3.72000000       1.00000000       0.25390968
+H        4.93771875       3.72000000       3.72000000      -1.00000000      -0.25390736
+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=-2.4113006940346886 free_energy=-2.4113006940346886 dipole="2.2313540463053536e-06 -1.1374475796010074e-06 -2.2722342055777357e-06" magmom=3.1281609950131924e-08 pbc="T T T"
+H        2.60932812       3.72000000       3.72000000       1.00000000       0.24397644
+H        4.83067188       3.72000000       3.72000000      -1.00000000      -0.24397686
+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=-2.5792300298326314 free_energy=-2.5792300298326314 dipole="-1.9890758756168207e-08 -1.1254571787878467e-06 -2.247969560748751e-06" magmom=-2.058322486235729e-10 pbc="T T T"
+H        2.71637500       3.72000000       3.72000000       1.00000000       0.22373201
+H        4.72362500       3.72000000       3.72000000      -1.00000000      -0.22373201
+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=-2.9127906441735 free_energy=-2.9127906441735 dipole="-8.237675735413675e-09 -1.0931526742869674e-06 -2.18344926738318e-06" magmom=1.468522623248686e-12 pbc="T T T"
+H        2.82342187       3.72000000       3.72000000       1.00000000       0.17325181
+H        4.61657812       3.72000000       3.72000000      -1.00000000      -0.17325181
+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=-3.558251223978079 free_energy=-3.558251223978079 dipole="-4.6999457418411263e-07 -1.1106953440245716e-06 -2.2182589965473395e-06" magmom=4.976160173394374e-12 pbc="T T T"
+H        2.93046875       3.72000000       3.72000000       1.00000000      -0.00287699
+H        4.50953125       3.72000000       3.72000000      -1.00000000       0.00287699
+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=-4.443409168345442 free_energy=-4.443409168345442 dipole="1.7440714015054166e-06 -7.911558056212886e-07 -1.5800995344491097e-06" magmom=2.2367971390982123e-11 pbc="T T T"
+H        3.03751562       3.72000000       3.72000000       1.00000000       0.00000287
+H        4.40248437       3.72000000       3.72000000      -1.00000000      -0.00000287
+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=-5.425886445707121 free_energy=-5.425886445707121 dipole="-1.8422761760795028e-06 -5.495008429808318e-07 -1.0973975471827621e-06" magmom=-2.2159265394909427e-14 pbc="T T T"
+H        3.14456250       3.72000000       3.72000000       1.00000000      -0.00000003
+H        4.29543750       3.72000000       3.72000000      -1.00000000       0.00000003
+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=-6.356919418679756 free_energy=-6.356919418679756 dipole="4.805127129215649e-07 -3.281452353338924e-07 -6.552815365034815e-07" magmom=-1.3694792048739258e-13 pbc="T T T"
+H        3.25160937       3.72000000       3.72000000       1.00000000      -0.00000000
+H        4.18839062       3.72000000       3.72000000      -1.00000000       0.00000000
+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=-6.755528270879556 free_energy=-6.755528270879556 dipole="-2.0789141753934774e-10 -1.7826700935581524e-07 -3.5576890401850874e-07" magmom=-5.0417022058442345e-15 pbc="T T T"
+H        3.35865625       3.72000000       3.72000000       1.00000000       0.00000000
+H        4.08134375       3.72000000       3.72000000      -1.00000000      -0.00000000
+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=-4.926261561266717 free_energy=-4.926261561266717 dipole="2.5963249173946817e-07 -7.957253882804267e-08 -1.6568452372400634e-07" magmom=-2.278421653826566e-12 pbc="T T T"
+H        3.46570312       3.72000000       3.72000000       1.00000000       0.00002019
+H        3.97429687       3.72000000       3.72000000      -1.00000000      -0.00001874
+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=4.829299046285176 free_energy=4.829299046285176 dipole="-3.5973986454153626e-09 -1.475978095381526e-08 1.351966824803197e-08" magmom=-2.9047521209242008e-11 pbc="T T T"
+H        3.57275000       3.72000000       3.72000000       1.00000000       0.00000002
+H        3.86725000       3.72000000       3.72000000      -1.00000000      -0.00000002

mlip_arena/tasks/diatomics/gpaw/HH_FM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,16 @@

+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"
+H        1.86000000       3.72000000       3.72000000       1.00000000       0.26260439
+H        5.58000000       3.72000000       3.72000000       1.00000000       0.26260439
+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=-2.2305320497684686 free_energy=-2.2305320497684686 dipole="-1.8735454983868117e-15 -1.0432677197339197e-06 -2.083230259945511e-06" magmom=1.9999999999286182 pbc="T T T"
+H        1.97160000       3.72000000       3.72000000       0.26260439       0.26266254
+H        5.46840000       3.72000000       3.72000000       0.26260439       0.26266254
+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=-2.2249189272648895 free_energy=-2.2249189272648895 dipole="-1.6250099401124963e-15 -1.0320792100787304e-06 -2.060341280861927e-06" magmom=1.9999996282284678 pbc="T T T"
+H        2.08320000       3.72000000       3.72000000       0.26266254       0.26282190
+H        5.35680000       3.72000000       3.72000000       0.26266254       0.26282190
+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=-2.2188945552385375 free_energy=-2.2188945552385375 dipole="-8.400309713110713e-17 -9.98088533163942e-07 -1.9919960235885153e-06" magmom=2.0000000006567875 pbc="T T T"
+H        2.19480000       3.72000000       3.72000000       0.26282190       0.26311946
+H        5.24520000       3.72000000       3.72000000       0.26282190       0.26311946

mlip_arena/tasks/diatomics/gpaw/HH_NM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,64 @@

+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"
+H        1.86000000       3.72000000       3.72000000       0.00000000       0.00000000       0.00000000      -0.00000002      -0.00000002
+H        5.58000000       3.72000000       3.72000000       0.00000000       0.00000000      -0.00000000      -0.00000002      -0.00000002
+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=-0.50081637708061 free_energy=-0.50081637708061 dipole="-1.5690518392419317e-15 -2.6811953447730576e-06 -5.35602021428305e-06" magmom=-5.493645431197992e-16 pbc="T T T"
+H        1.97160000       3.72000000       3.72000000       0.00000000      -0.00000000       0.19307385       0.00000001       0.00000001
+H        5.46840000       3.72000000       3.72000000       0.00000000      -0.00000000      -0.19307385       0.00000001       0.00000001
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+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"
+H        2.08320000       3.72000000       3.72000000       0.00000000       0.00000000       0.40046499       0.00000000       0.00000001
+H        5.35680000       3.72000000       3.72000000       0.00000000       0.00000000      -0.40046499       0.00000000       0.00000001
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+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"
+H        2.19480000       3.72000000       3.72000000       0.00000000       0.00000000       0.63642065       0.00000000       0.00000000
+H        5.24520000       3.72000000       3.72000000       0.00000000       0.00000000      -0.63642065       0.00000000       0.00000000
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+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"
+H        2.30640000       3.72000000       3.72000000       0.00000000       0.00000000       0.91587249       0.00000000       0.00000000
+H        5.13360000       3.72000000       3.72000000       0.00000000       0.00000000      -0.91587249       0.00000000       0.00000000
+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=-1.0950274641399365 free_energy=-1.0950274641399365 dipole="2.0523504788685958e-15 -2.2457344787851304e-06 -4.485909778265674e-06" magmom=-8.995760857743576e-18 pbc="T T T"
+H        2.41800000       3.72000000       3.72000000       0.00000000      -0.00000000       1.25410852      -0.00000000      -0.00000000
+H        5.02200000       3.72000000       3.72000000       0.00000000      -0.00000000      -1.25410852      -0.00000000      -0.00000000
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+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"
+H        2.52960000       3.72000000       3.72000000       0.00000000      -0.00000000       1.66596824      -0.00000000      -0.00000000
+H        4.91040000       3.72000000       3.72000000       0.00000000      -0.00000000      -1.66596824      -0.00000000      -0.00000000
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+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"
+H        2.64120000       3.72000000       3.72000000       0.00000000      -0.00000000       2.16375909      -0.00000000      -0.00000000
+H        4.79880000       3.72000000       3.72000000       0.00000000      -0.00000000      -2.16375909      -0.00000000      -0.00000000
+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=-2.3923552500026615 free_energy=-2.3923552500026615 dipole="-2.487800464339498e-16 -1.5391470359311533e-06 -3.074307512122203e-06" magmom=-1.1754094051291456e-16 pbc="T T T"
+H        2.75280000       3.72000000       3.72000000       0.00000000      -0.00000000       2.75219915       0.00000000       0.00000000
+H        4.68720000       3.72000000       3.72000000       0.00000000      -0.00000000      -2.75219915       0.00000000       0.00000000
+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=-3.079803613707621 free_energy=-3.079803613707621 dipole="1.4886557120083188e-15 -1.2473466265588254e-06 -2.4913778245927435e-06" magmom=-6.968173282086225e-17 pbc="T T T"
+H        2.86440000       3.72000000       3.72000000       0.00000000       0.00000000       3.41647030       0.00000000       0.00000000
+H        4.57560000       3.72000000       3.72000000       0.00000000       0.00000000      -3.41647030       0.00000000       0.00000000
+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=-3.9189734115919737 free_energy=-3.9189734115919737 dipole="-8.145120040453046e-17 -9.482703820441344e-07 -1.8939346423023138e-06" magmom=1.9841911315479435e-16 pbc="T T T"
+H        2.97600000       3.72000000       3.72000000       0.00000000       0.00000000       4.09491969       0.00000000       0.00000000
+H        4.46400000       3.72000000       3.72000000       0.00000000       0.00000000      -4.09491969       0.00000000       0.00000000
+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=-4.896118831081245 free_energy=-4.896118831081245 dipole="-1.1715752570079832e-15 -6.656023938685148e-07 -1.3292982694394042e-06" magmom=-1.3974863248304137e-16 pbc="T T T"
+H        3.08760000       3.72000000       3.72000000       0.00000000       0.00000000       4.60454119       0.00000000       0.00000000
+H        4.35240000       3.72000000       3.72000000       0.00000000       0.00000000      -4.60454119       0.00000000       0.00000000
+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=-5.925228693153693 free_energy=-5.925228693153693 dipole="-4.881870978091061e-16 -4.200085111394241e-07 -8.387653773871106e-07" magmom=-1.4579302383973615e-16 pbc="T T T"
+H        3.19920000       3.72000000       3.72000000       0.00000000       0.00000000       4.41940214      -0.00000000      -0.00000000
+H        4.24080000       3.72000000       3.72000000       0.00000000       0.00000000      -4.41940214      -0.00000000      -0.00000000
+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=-6.70283619646184 free_energy=-6.70283619646184 dipole="1.5259054498180352e-15 -2.3462582070298137e-07 -4.684536821245743e-07" magmom=2.0154706281141234e-16 pbc="T T T"
+H        3.31080000       3.72000000       3.72000000       0.00000000      -0.00000000       1.88494115       0.00000000       0.00000001
+H        4.12920000       3.72000000       3.72000000       0.00000000      -0.00000000      -1.88494115       0.00000000       0.00000001
+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=-6.163772900004407 free_energy=-6.163772900004407 dipole="-1.6921525258931342e-15 -1.1003677671628066e-07 -2.177477957926865e-07" magmom=1.8882309996929474e-16 pbc="T T T"
+H        3.42240000       3.72000000       3.72000000       0.00000000      -0.00000000      -9.31114535      -0.00000003      -0.00000028
+H        4.01760000       3.72000000       3.72000000       0.00000000      -0.00000000       9.31114535      -0.00000003      -0.00000028
+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=-0.185667281525062 free_energy=-0.185667281525062 dipole="-2.642295948755491e-15 -4.4802879437478805e-08 -9.325272693394548e-08" magmom=2.752859472808668e-16 pbc="T T T"
+H        3.53400000       3.72000000       3.72000000       0.00000000       0.00000000     -52.49864503      -0.00000019      -0.00000006
+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 ADDED Viewed

	@@ -0,0 +1,80 @@

+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"
+He       2.21650000       4.43300000       4.43300000       0.00000000      -0.00000000
+He       6.64950000       4.43300000       4.43300000       0.00000000      -0.00000000
+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=0.01271696189968129 free_energy=0.01271696189968129 dipole="-3.335631657248062e-15 1.920008316595865e-09 3.8693927165211916e-09" magmom=8.336332156193933e-16 pbc="T T T"
+He       2.32615789       4.43300000       4.43300000       0.00000000       0.00000000
+He       6.53984211       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.012606335564330896 free_energy=0.012606335564330896 dipole="-3.585805921747942e-15 1.9300853174768247e-09 3.862278666674642e-09" magmom=-1.5797102015640415e-15 pbc="T T T"
+He       2.43581579       4.43300000       4.43300000       0.00000000      -0.00000000
+He       6.43018421       4.43300000       4.43300000       0.00000000      -0.00000000
+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=0.012390408651330365 free_energy=0.012390408651330365 dipole="-3.241682183062136e-15 1.935985209120225e-09 3.880411350028063e-09" magmom=9.528983553397173e-16 pbc="T T T"
+He       2.54547368       4.43300000       4.43300000       0.00000000       0.00000000
+He       6.32052632       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.01202740965507249 free_energy=0.01202740965507249 dipole="-1.962548914380344e-15 1.931035767130976e-09 3.8785677290048515e-09" magmom=4.743068999560072e-16 pbc="T T T"
+He       2.65513158       4.43300000       4.43300000       0.00000000       0.00000000
+He       6.21086842       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.011470180990515444 free_energy=0.011470180990515444 dipole="-4.3929438171537836e-15 1.9251011323440828e-09 3.861079722178401e-09" magmom=9.71743500364754e-16 pbc="T T T"
+He       2.76478947       4.43300000       4.43300000       0.00000000       0.00000000
+He       6.10121053       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.010714046810491448 free_energy=0.010714046810491448 dipole="-5.5936990647151766e-15 1.8993735509178397e-09 3.8259099335307646e-09" magmom=-2.180469718893218e-15 pbc="T T T"
+He       2.87444737       4.43300000       4.43300000       0.00000000      -0.00000000
+He       5.99155263       4.43300000       4.43300000       0.00000000      -0.00000000
+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=0.009944554808515391 free_energy=0.009944554808515391 dipole="-9.112411999446707e-15 1.906476369373381e-09 3.850215472056956e-09" magmom=2.417441151996176e-15 pbc="T T T"
+He       2.98410526       4.43300000       4.43300000       0.00000000       0.00000000
+He       5.88189474       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.009859121085996871 free_energy=0.009859121085996871 dipole="-5.9774857093746865e-15 1.7798281062453483e-09 3.710390017976987e-09" magmom=1.7676440223713207e-15 pbc="T T T"
+He       3.09376316       4.43300000       4.43300000       0.00000000       0.00000000
+He       5.77223684       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.012412064561270713 free_energy=0.012412064561270713 dipole="-7.856632990885209e-16 1.9601351279751854e-09 3.9505536189476705e-09" magmom=-1.434845940194909e-16 pbc="T T T"
+He       3.20342105       4.43300000       4.43300000       0.00000000      -0.00000000
+He       5.66257895       4.43300000       4.43300000       0.00000000      -0.00000000
+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=0.022976647932543507 free_energy=0.022976647932543507 dipole="-2.0535057830715235e-15 1.8968145702249643e-09 4.015624428796403e-09" magmom=2.2911067219759034e-15 pbc="T T T"
+He       3.31307895       4.43300000       4.43300000       0.00000000       0.00000000
+He       5.55292105       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.05476897442780054 free_energy=0.05476897442780054 dipole="2.8972902044130474e-15 2.054319101904409e-09 4.1072677376361075e-09" magmom=2.4175871935216072e-15 pbc="T T T"
+He       3.42273684       4.43300000       4.43300000       0.00000000       0.00000000
+He       5.44326316       4.43300000       4.43300000       0.00000000       0.00000000
+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=0.14077124758620257 free_energy=0.14077124758620257 dipole="3.7276078461895725e-15 2.1330420793407868e-09 4.212318729075064e-09" magmom=-2.2137086299873609e-16 pbc="T T T"
+He       3.53239474       4.43300000       4.43300000       0.00000000      -0.00000000
+He       5.33360526       4.43300000       4.43300000       0.00000000      -0.00000000
+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=0.3613815086549065 free_energy=0.3613815086549065 dipole="8.828837171624155e-16 2.198889552314467e-09 4.443900278631663e-09" magmom=-1.7001738159329543e-15 pbc="T T T"
+He       3.64205263       4.43300000       4.43300000       0.00000000      -0.00000000
+He       5.22394737       4.43300000       4.43300000       0.00000000      -0.00000000
+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=0.9096801076266958 free_energy=0.9096801076266958 dipole="-1.113557072949882e-15 2.337390417247317e-09 4.6907042070901865e-09" magmom=-1.9916554373575595e-15 pbc="T T T"
+He       3.75171053       4.43300000       4.43300000       0.00000000      -0.00000000
+He       5.11428947       4.43300000       4.43300000       0.00000000      -0.00000000
+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=2.2452135132932445 free_energy=2.2452135132932445 dipole="-6.92279754011671e-17 2.0764198790960943e-09 4.13554822439579e-09" magmom=-1.6959022010651872e-15 pbc="T T T"
+He       3.86136842       4.43300000       4.43300000       0.00000000      -0.00000000
+He       5.00463158       4.43300000       4.43300000       0.00000000      -0.00000000
+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=5.41482698850248 free_energy=5.41482698850248 dipole="1.3559535180612963e-15 2.3122314687079924e-10 4.754150824459583e-10" magmom=-1.7966373869978929e-16 pbc="T T T"
+He       3.97102632       4.43300000       4.43300000       0.00000000       0.00000000
+He       4.89497368       4.43300000       4.43300000       0.00000000       0.00000000
+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=12.760067261899298 free_energy=12.760067261899298 dipole="-1.6630753682328984e-15 -1.5839024210500815e-08 -3.165206490361644e-08" magmom=6.243225607477336e-17 pbc="T T T"
+He       4.08068421       4.43300000       4.43300000       0.00000000       0.00000000
+He       4.78531579       4.43300000       4.43300000       0.00000000       0.00000000
+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=28.697495957748416 free_energy=28.697495957748416 dipole="6.521917355086148e-16 -2.904000518819959e-07 -5.803798634759435e-07" magmom=-3.47091077396106e-15 pbc="T T T"
+He       4.19034211       4.43300000       4.43300000       0.00000000      -0.00000000
+He       4.67565789       4.43300000       4.43300000       0.00000000      -0.00000000
+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=53.82253011385226 free_energy=53.82253011385226 dipole="-1.4741158191334072e-15 -1.2837911128712374e-06 -2.5768134094255065e-06" magmom=-6.274817647651197e-15 pbc="T T T"
+He       4.30000000       4.43300000       4.43300000       0.00000000      -0.00000000
+He       4.56600000       4.43300000       4.43300000       0.00000000      -0.00000000

mlip_arena/tasks/diatomics/gpaw/HeHe_NM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,80 @@

+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"
+He       2.21650000       4.43300000       4.43300000       0.00000000       0.00000000      -0.00000000      -0.00000000      -0.00000000
+He       6.64950000       4.43300000       4.43300000       0.00000000       0.00000000       0.00000000      -0.00000000      -0.00000000
+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=0.012718055421097798 free_energy=0.012718055421097798 dipole="-4.2431571887140145e-16 1.9205809219390672e-09 3.884280614923885e-09" magmom=4.454017044249871e-16 pbc="T T T"
+He       2.32431579       4.43300000       4.43300000       0.00000000       0.00000000       0.00011881       0.00000000       0.00000000
+He       6.54168421       4.43300000       4.43300000       0.00000000       0.00000000      -0.00011881       0.00000000       0.00000000
+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=0.012611527974108068 free_energy=0.012611527974108068 dipole="-4.936248561959672e-15 1.9378646279379747e-09 3.839312690029595e-09" magmom=-2.376877500833978e-16 pbc="T T T"
+He       2.43213158       4.43300000       4.43300000       0.00000000       0.00000000       0.00028012       0.00000000       0.00000000
+He       6.43386842       4.43300000       4.43300000       0.00000000       0.00000000      -0.00028012       0.00000000       0.00000000
+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=0.012404289448344047 free_energy=0.012404289448344047 dipole="-5.151677147136742e-15 1.9474013264114287e-09 3.887034401776291e-09" magmom=-4.999282759715674e-16 pbc="T T T"
+He       2.53994737       4.43300000       4.43300000       0.00000000      -0.00000000       0.00074106       0.00000000       0.00000000
+He       6.32605263       4.43300000       4.43300000       0.00000000      -0.00000000      -0.00074106       0.00000000       0.00000000
+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=0.012057079339938086 free_energy=0.012057079339938086 dipole="-7.362102432525895e-15 1.934774812328078e-09 3.84379511042761e-09" magmom=5.144775024867253e-16 pbc="T T T"
+He       2.64776316       4.43300000       4.43300000       0.00000000       0.00000000       0.00145071       0.00000000       0.00000000
+He       6.21823684       4.43300000       4.43300000       0.00000000       0.00000000      -0.00145071       0.00000000       0.00000000
+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=0.011524403470268093 free_energy=0.011524403470268093 dipole="-4.266820774676178e-15 1.9390771984599202e-09 3.838589829927127e-09" magmom=3.9971855716607333e-16 pbc="T T T"
+He       2.75557895       4.43300000       4.43300000       0.00000000       0.00000000       0.00239101       0.00000000       0.00000000
+He       6.11042105       4.43300000       4.43300000       0.00000000       0.00000000      -0.00239101       0.00000000       0.00000000
+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=0.01079434358624859 free_energy=0.01079434358624859 dipole="-8.647551723820706e-15 1.926380809117668e-09 3.951194964124007e-09" magmom=-8.070639312205281e-17 pbc="T T T"
+He       2.86339474       4.43300000       4.43300000       0.00000000      -0.00000000       0.00338994       0.00000000       0.00000000
+He       6.00260526       4.43300000       4.43300000       0.00000000      -0.00000000      -0.00338994       0.00000000       0.00000000
+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=0.010014641244766986 free_energy=0.010014641244766986 dipole="-6.838958448649273e-15 1.9401324663749637e-09 4.012849742554598e-09" magmom=-2.690648052723623e-16 pbc="T T T"
+He       2.97121053       4.43300000       4.43300000       0.00000000       0.00000000       0.00290919       0.00000000      -0.00000000
+He       5.89478947       4.43300000       4.43300000       0.00000000       0.00000000      -0.00290919       0.00000000      -0.00000000
+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=0.009763105217686408 free_energy=0.009763105217686408 dipole="-8.54964484640633e-15 1.8976788668976696e-09 3.880582454644415e-09" magmom=1.682763693305925e-16 pbc="T T T"
+He       3.07902632       4.43300000       4.43300000       0.00000000       0.00000000      -0.00209912       0.00000000       0.00000000
+He       5.78697368       4.43300000       4.43300000       0.00000000       0.00000000       0.00209912       0.00000000       0.00000000
+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=0.011701559048155464 free_energy=0.011701559048155464 dipole="-5.78198733167849e-15 1.9292112965062093e-09 3.991757863417919e-09" magmom=3.458414155505461e-16 pbc="T T T"
+He       3.18684211       4.43300000       4.43300000       0.00000000       0.00000000      -0.01919230       0.00000000       0.00000000
+He       5.67915789       4.43300000       4.43300000       0.00000000       0.00000000       0.01919230       0.00000000       0.00000000
+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=0.020203918446261866 free_energy=0.020203918446261866 dipole="-1.8762608270789815e-15 2.07246775787692e-09 4.143077680770884e-09" magmom=-3.0627470667920683e-16 pbc="T T T"
+He       3.29465789       4.43300000       4.43300000       0.00000000       0.00000000      -0.06757777       0.00000000       0.00000000
+He       5.57134211       4.43300000       4.43300000       0.00000000       0.00000000       0.06757777       0.00000000       0.00000000
+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=0.04618211140694918 free_energy=0.04618211140694918 dipole="5.913173304672314e-17 2.057118194316561e-09 4.08949756970945e-09" magmom=6.479871155328371e-17 pbc="T T T"
+He       3.40247368       4.43300000       4.43300000       0.00000000       0.00000000      -0.19264339       0.00000000       0.00000000
+He       5.46352632       4.43300000       4.43300000       0.00000000       0.00000000       0.19264339       0.00000000       0.00000000
+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=0.11625750203817606 free_energy=0.11625750203817606 dipole="2.139709123544581e-15 2.287785810851681e-09 4.4919263382737895e-09" magmom=3.1295234859010476e-16 pbc="T T T"
+He       3.51028947       4.43300000       4.43300000       0.00000000       0.00000000      -0.50389393      -0.00000000      -0.00000000
+He       5.35571053       4.43300000       4.43300000       0.00000000       0.00000000       0.50389393      -0.00000000      -0.00000000
+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=0.2945856777495216 free_energy=0.2945856777495216 dipole="3.761886196010571e-15 2.6358260674128347e-09 5.057610390526946e-09" magmom=-1.1399896907221006e-16 pbc="T T T"
+He       3.61810526       4.43300000       4.43300000       0.00000000      -0.00000000      -1.26065531      -0.00000001      -0.00000001
+He       5.24789474       4.43300000       4.43300000       0.00000000      -0.00000000       1.26065531      -0.00000001      -0.00000001
+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=0.7334913941195212 free_energy=0.7334913941195212 dipole="3.517519374779795e-17 2.1750341571922467e-09 4.376953357419373e-09" magmom=3.6856745347157397e-16 pbc="T T T"
+He       3.72592105       4.43300000       4.43300000       0.00000000      -0.00000000      -3.06956858       0.00000000       0.00000000
+He       5.14007895       4.43300000       4.43300000       0.00000000      -0.00000000       3.06956858       0.00000000       0.00000000
+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=1.7914468163218624 free_energy=1.7914468163218624 dipole="-9.459272156043425e-16 2.0836908516153983e-09 4.177795527645181e-09" magmom=5.489982330447034e-17 pbc="T T T"
+He       3.83373684       4.43300000       4.43300000       0.00000000      -0.00000000      -7.34142180      -0.00000000      -0.00000000
+He       5.03226316       4.43300000       4.43300000       0.00000000      -0.00000000       7.34142180      -0.00000000      -0.00000000
+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=4.285015640937309 free_energy=4.285015640937309 dipole="3.2126277480609727e-15 1.0844557197203356e-09 2.173415502790326e-09" magmom=-3.3304407482276597e-16 pbc="T T T"
+He       3.94155263       4.43300000       4.43300000       0.00000000      -0.00000000     -17.07961989      -0.00000000      -0.00000000
+He       4.92444737       4.43300000       4.43300000       0.00000000      -0.00000000      17.07961989      -0.00000000      -0.00000000
+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=10.009884345959234 free_energy=10.009884345959234 dipole="-9.941003638940334e-16 -7.768801481168144e-09 -1.5510003047497788e-08" magmom=-1.0422620332547861e-16 pbc="T T T"
+He       4.04936842       4.43300000       4.43300000       0.00000000      -0.00000000     -38.94664621      -0.00000000      -0.00000000
+He       4.81663158       4.43300000       4.43300000       0.00000000      -0.00000000      38.94664621      -0.00000000      -0.00000000
+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=22.70573494781913 free_energy=22.70573494781913 dipole="-9.137365400790861e-17 -1.1490812279415459e-07 -2.295202540251442e-07" magmom=1.0976982374311113e-16 pbc="T T T"
+He       4.15718421       4.43300000       4.43300000       0.00000000      -0.00000000     -82.37691132      -0.00000000      -0.00000000
+He       4.70881579       4.43300000       4.43300000       0.00000000      -0.00000000      82.37691132      -0.00000000      -0.00000000
+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=45.446720792864234 free_energy=45.446720792864234 dipole="-1.290872015525973e-15 -1.0546452257526386e-06 -2.105306535626494e-06" magmom=-4.530188679192321e-16 pbc="T T T"
+He       4.26500000       4.43300000       4.43300000       0.00000000      -0.00000000    -121.03038977      -0.00000001      -0.00000002
+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 ADDED Viewed

	@@ -0,0 +1,120 @@

+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"
+K        4.23150000       8.46300000       8.46300000       1.00000000       0.02002153
+K       12.69450000       8.46300000       8.46300000      -1.00000000      -0.02002153
+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=-0.7143245508848333 free_energy=-0.7143245508848333 dipole="-8.263674585780206e-14 -5.549323101748217e-07 -1.0999924948078345e-06" magmom=1.1260602927333054e-15 pbc="T T T"
+K        4.33541379       8.46300000       8.46300000       1.00000000       0.01992972
+K       12.59058621       8.46300000       8.46300000      -1.00000000      -0.01992972
+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=-0.7163897411790336 free_energy=-0.7163897411790336 dipole="2.1624626800727784e-14 -5.3112911020254e-07 -1.0659426138337052e-06" magmom=6.385131815439301e-15 pbc="T T T"
+K        4.43932759       8.46300000       8.46300000       1.00000000       0.01984675
+K       12.48667241       8.46300000       8.46300000      -1.00000000      -0.01984675
+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=-0.7200179597883054 free_energy=-0.7200179597883054 dipole="1.8554334152349136e-13 -5.664629401455194e-07 -1.0842807919225235e-06" magmom=8.099246049250912e-15 pbc="T T T"
+K        4.54324138       8.46300000       8.46300000       1.00000000       0.01969786
+K       12.38275862       8.46300000       8.46300000      -1.00000000      -0.01969786
+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=-0.7254714304930784 free_energy=-0.7254714304930784 dipole="2.5970542338447328e-14 -5.854125559562125e-07 -1.173184009387145e-06" magmom=5.432269251780133e-15 pbc="T T T"
+K        4.64715517       8.46300000       8.46300000       1.00000000       0.01948001
+K       12.27884483       8.46300000       8.46300000      -1.00000000      -0.01948001
+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=-0.7330796308441029 free_energy=-0.7330796308441029 dipole="-3.2532417940030713e-14 -5.645071024950344e-07 -1.171022367141558e-06" magmom=-2.9810342671786136e-15 pbc="T T T"
+K        4.75106897       8.46300000       8.46300000       1.00000000       0.01919640
+K       12.17493103       8.46300000       8.46300000      -1.00000000      -0.01919640
+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=-0.7432196137265714 free_energy=-0.7432196137265714 dipole="-1.1701297474223785e-14 -5.643690056588577e-07 -1.116601186886588e-06" magmom=2.2407364679922283e-15 pbc="T T T"
+K        4.85498276       8.46300000       8.46300000       1.00000000       0.01879651
+K       12.07101724       8.46300000       8.46300000      -1.00000000      -0.01879651
+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=-0.7563032932584657 free_energy=-0.7563032932584657 dipole="-3.173409751621234e-14 -5.693885237260029e-07 -1.1309568326133238e-06" magmom=-4.090961895903344e-15 pbc="T T T"
+K        4.95889655       8.46300000       8.46300000       1.00000000       0.01828302
+K       11.96710345       8.46300000       8.46300000      -1.00000000      -0.01828302
+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=-0.7727696647331089 free_energy=-0.7727696647331089 dipole="-3.3904532163223094e-14 -5.56432785709355e-07 -1.108567860175843e-06" magmom=2.5399641948264825e-15 pbc="T T T"
+K        5.06281034       8.46300000       8.46300000       1.00000000       0.01761867
+K       11.86318966       8.46300000       8.46300000      -1.00000000      -0.01761867
+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=-0.793072995285418 free_energy=-0.793072995285418 dipole="-2.3370054774825806e-14 -5.694128110533996e-07 -1.1232291193659517e-06" magmom=-1.7602350893326305e-15 pbc="T T T"
+K        5.16672414       8.46300000       8.46300000       1.00000000       0.01677195
+K       11.75927586       8.46300000       8.46300000      -1.00000000      -0.01677195
+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=-0.8176566587226072 free_energy=-0.8176566587226072 dipole="4.809397886604687e-15 -5.671701314130476e-07 -1.1295516998815887e-06" magmom=5.074508094315317e-16 pbc="T T T"
+K        5.27063793       8.46300000       8.46300000       1.00000000       0.01571380
+K       11.65536207       8.46300000       8.46300000      -1.00000000      -0.01571380
+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=-0.846915341579449 free_energy=-0.846915341579449 dipole="1.0852016131726647e-14 -5.690876507048468e-07 -1.1190730599982942e-06" magmom=-1.2719044939366216e-15 pbc="T T T"
+K        5.37455172       8.46300000       8.46300000       1.00000000       0.01443461
+K       11.55144828       8.46300000       8.46300000      -1.00000000      -0.01443461
+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=-0.8811535939715746 free_energy=-0.8811535939715746 dipole="-1.0295277262132558e-14 -5.824228235238429e-07 -1.1364818454693115e-06" magmom=5.490947915771983e-16 pbc="T T T"
+K        5.47846552       8.46300000       8.46300000       1.00000000       0.01289077
+K       11.44753448       8.46300000       8.46300000      -1.00000000      -0.01289077
+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=-0.920536281189224 free_energy=-0.920536281189224 dipole="-1.527522464036251e-14 -5.918243143622052e-07 -1.1508547710986802e-06" magmom=-4.021416832986331e-15 pbc="T T T"
+K        5.58237931       8.46300000       8.46300000       1.00000000       0.01100585
+K       11.34362069       8.46300000       8.46300000      -1.00000000      -0.01100585
+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=-0.9650389400645282 free_energy=-0.9650389400645282 dipole="-6.920242852493269e-14 -6.059069748314438e-07 -1.169611020893303e-06" magmom=-7.459378192121396e-16 pbc="T T T"
+K        5.68629310       8.46300000       8.46300000       1.00000000       0.00866563
+K       11.23970690       8.46300000       8.46300000      -1.00000000      -0.00866563
+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=-1.0143892442369995 free_energy=-1.0143892442369995 dipole="9.745532279251496e-15 -6.039366115605466e-07 -1.1820839871606761e-06" magmom=4.479490519338711e-15 pbc="T T T"
+K        5.79020690       8.46300000       8.46300000       1.00000000       0.00532393
+K       11.13579310       8.46300000       8.46300000      -1.00000000      -0.00532393
+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=-1.0676981173379991 free_energy=-1.0676981173379991 dipole="2.898946936743016e-13 -5.802499323419841e-07 -1.131520192443247e-06" magmom=-7.064391909247257e-15 pbc="T T T"
+K        5.89412069       8.46300000       8.46300000       1.00000000       0.00009417
+K       11.03187931       8.46300000       8.46300000      -1.00000000      -0.00009417
+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=-1.1210753671065306 free_energy=-1.1210753671065306 dipole="1.910869481146345e-13 -5.606612398606874e-07 -1.109784051248347e-06" magmom=-1.0947319725287419e-14 pbc="T T T"
+K        5.99803448       8.46300000       8.46300000       1.00000000      -0.00000635
+K       10.92796552       8.46300000       8.46300000      -1.00000000       0.00000635
+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=-1.1718155209711139 free_energy=-1.1718155209711139 dipole="-4.013499835030454e-14 -5.347552065699413e-07 -1.0593421413699195e-06" magmom=-2.565126546458566e-15 pbc="T T T"
+K        6.10194828       8.46300000       8.46300000       1.00000000      -0.00000006
+K       10.82405172       8.46300000       8.46300000      -1.00000000       0.00000006
+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=-1.2170637034310245 free_energy=-1.2170637034310245 dipole="-2.043134521898987e-14 -5.075510477358758e-07 -1.0059159527293422e-06" magmom=1.6731558686801674e-16 pbc="T T T"
+K        6.20586207       8.46300000       8.46300000       1.00000000      -0.00000001
+K       10.72013793       8.46300000       8.46300000      -1.00000000       0.00000001
+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=-1.2530228677392503 free_energy=-1.2530228677392503 dipole="-2.922964764942713e-15 -4.789660310529864e-07 -9.494656966637504e-07" magmom=6.5398645806799655e-15 pbc="T T T"
+K        6.30977586       8.46300000       8.46300000       1.00000000       0.00000000
+K       10.61622414       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=-1.274749871307454 free_energy=-1.274749871307454 dipole="-2.2604071189899185e-15 -4.483014765337979e-07 -8.882042255344804e-07" magmom=1.2413364864015593e-15 pbc="T T T"
+K        6.41368966       8.46300000       8.46300000       1.00000000      -0.00000000
+K       10.51231034       8.46300000       8.46300000      -1.00000000       0.00000000
+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=-1.2759709431668582 free_energy=-1.2759709431668582 dipole="4.1959154210459216e-14 -4.183780187406138e-07 -8.28933432266166e-07" magmom=-3.823374622547784e-15 pbc="T T T"
+K        6.51760345       8.46300000       8.46300000       1.00000000      -0.00000000
+K       10.40839655       8.46300000       8.46300000      -1.00000000       0.00000000
+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=-1.2489867430175443 free_energy=-1.2489867430175443 dipole="2.4696785146161773e-14 -3.9083247935782913e-07 -7.737342933207128e-07" magmom=-5.6623290038727636e-15 pbc="T T T"
+K        6.62151724       8.46300000       8.46300000       1.00000000       0.00000000
+K       10.30448276       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=-1.1847156279108069 free_energy=-1.1847156279108069 dipole="4.405802093328654e-14 -3.6635272649124346e-07 -7.244523162470084e-07" magmom=6.110909922880223e-15 pbc="T T T"
+K        6.72543103       8.46300000       8.46300000       1.00000000       0.00000000
+K       10.20056897       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=-1.0727960164907424 free_energy=-1.0727960164907424 dipole="-8.108089037568e-15 -3.449661223639024e-07 -6.812412043339136e-07" magmom=1.4837672115370023e-14 pbc="T T T"
+K        6.82934483       8.46300000       8.46300000       1.00000000       0.00000000
+K       10.09665517       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=-0.9011727369201599 free_energy=-0.9011727369201599 dipole="1.0040099348920034e-14 -3.286748886451359e-07 -6.48037680619263e-07" magmom=9.337926496749076e-17 pbc="T T T"
+K        6.93325862       8.46300000       8.46300000       1.00000000       0.00000000
+K        9.99274138       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=-0.6533468098208914 free_energy=-0.6533468098208914 dipole="-1.803457077712166e-14 -3.0656540762233765e-07 -6.038443969686612e-07" magmom=-7.6346243532363e-15 pbc="T T T"
+K        7.03717241       8.46300000       8.46300000       1.00000000       0.00000000
+K        9.88882759       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=-0.29839526798817617 free_energy=-0.29839526798817617 dipole="-3.2668878795056374e-14 -2.8944172182553046e-07 -5.681481486487237e-07" magmom=2.8720846935737847e-15 pbc="T T T"
+K        7.14108621       8.46300000       8.46300000       1.00000000       0.00000000
+K        9.78491379       8.46300000       8.46300000      -1.00000000      -0.00000000
+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=0.2375229275006941 free_energy=0.2375229275006941 dipole="-3.9196595835840614e-14 -2.678086750090334e-07 -5.241517816154996e-07" magmom=2.703127583073749e-15 pbc="T T T"
+K        7.24500000       8.46300000       8.46300000       1.00000000       0.00000000
+K        9.68100000       8.46300000       8.46300000      -1.00000000      -0.00000000

mlip_arena/tasks/diatomics/gpaw/LiLi_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,104 @@

+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"
+Li       3.28600000       6.57200000       6.57200000       1.00000000       0.09085095
+Li       9.85800000       6.57200000       6.57200000      -1.00000000      -0.09085095
+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=-0.608527617441221 free_energy=-0.608527617441221 dipole="9.715582283549898e-15 -1.3729241688520516e-06 -2.9618957073945956e-06" magmom=3.0260605699720784e-16 pbc="T T T"
+Li       3.39312000       6.57200000       6.57200000       1.00000000       0.09092458
+Li       9.75088000       6.57200000       6.57200000      -1.00000000      -0.09092458
+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=-0.6135306758662483 free_energy=-0.6135306758662483 dipole="-1.3580766437394806e-14 -1.9296909923564114e-06 -3.3527138520837685e-06" magmom=-5.976014416739279e-15 pbc="T T T"
+Li       3.50024000       6.57200000       6.57200000       1.00000000       0.09047766
+Li       9.64376000       6.57200000       6.57200000      -1.00000000      -0.09047766
+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=-0.6206146396843886 free_energy=-0.6206146396843886 dipole="1.1308272013034904e-14 -1.3977713435758936e-06 -2.745457785366066e-06" magmom=6.301491543913863e-15 pbc="T T T"
+Li       3.60736000       6.57200000       6.57200000       1.00000000       0.08942544
+Li       9.53664000       6.57200000       6.57200000      -1.00000000      -0.08942544
+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=-0.6318133355311802 free_energy=-0.6318133355311802 dipole="7.901931530225214e-15 -1.3553898167146966e-06 -2.677130598109115e-06" magmom=-2.9718844755702428e-15 pbc="T T T"
+Li       3.71448000       6.57200000       6.57200000       1.00000000       0.08813506
+Li       9.42952000       6.57200000       6.57200000      -1.00000000      -0.08813506
+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=-0.648007349399302 free_energy=-0.648007349399302 dipole="-9.006802779039895e-15 -1.362964089708945e-06 -2.820592729288539e-06" magmom=-9.772643473490395e-15 pbc="T T T"
+Li       3.82160000       6.57200000       6.57200000       1.00000000       0.08623769
+Li       9.32240000       6.57200000       6.57200000      -1.00000000      -0.08623769
+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=-0.6702624287379931 free_energy=-0.6702624287379931 dipole="4.746345351321569e-15 -1.3646066819982627e-06 -2.63406179686876e-06" magmom=1.7622770525377249e-16 pbc="T T T"
+Li       3.92872000       6.57200000       6.57200000       1.00000000       0.08376596
+Li       9.21528000       6.57200000       6.57200000      -1.00000000      -0.08376596
+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=-0.6996199091364229 free_energy=-0.6996199091364229 dipole="6.097353895503682e-15 -1.3216685232400676e-06 -2.6208595294436223e-06" magmom=-1.1286779865424933e-15 pbc="T T T"
+Li       4.03584000       6.57200000       6.57200000       1.00000000       0.08054899
+Li       9.10816000       6.57200000       6.57200000      -1.00000000      -0.08054899
+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=-0.7373257403705311 free_energy=-0.7373257403705311 dipole="1.1998937962733631e-14 -1.4325879494509178e-06 -2.796191191219705e-06" magmom=5.994125594905154e-15 pbc="T T T"
+Li       4.14296000       6.57200000       6.57200000       1.00000000       0.07639587
+Li       9.00104000       6.57200000       6.57200000      -1.00000000      -0.07639587
+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=-0.7843785590712221 free_energy=-0.7843785590712221 dipole="-1.3703038613592633e-14 -1.3305503424240352e-06 -2.653394172374616e-06" magmom=-3.536775442780091e-15 pbc="T T T"
+Li       4.25008000       6.57200000       6.57200000       1.00000000       0.07135025
+Li       8.89392000       6.57200000       6.57200000      -1.00000000      -0.07135025
+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=-0.8417058410631312 free_energy=-0.8417058410631312 dipole="1.612858139049784e-14 -1.3748048328930462e-06 -2.7444110944066056e-06" magmom=5.0129540546313176e-15 pbc="T T T"
+Li       4.35720000       6.57200000       6.57200000       1.00000000       0.06535512
+Li       8.78680000       6.57200000       6.57200000      -1.00000000      -0.06535512
+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=-0.909815271625658 free_energy=-0.909815271625658 dipole="2.6784004664942225e-14 -1.3387042307290888e-06 -2.688226531924259e-06" magmom=2.019027571322272e-15 pbc="T T T"
+Li       4.46432000       6.57200000       6.57200000       1.00000000       0.05818152
+Li       8.67968000       6.57200000       6.57200000      -1.00000000      -0.05818152
+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=-0.9884978557305049 free_energy=-0.9884978557305049 dipole="2.2479869397058117e-14 -1.4337889380368788e-06 -2.842181001428738e-06" magmom=3.740065978418558e-15 pbc="T T T"
+Li       4.57144000       6.57200000       6.57200000       1.00000000       0.04890748
+Li       8.57256000       6.57200000       6.57200000      -1.00000000      -0.04890748
+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=-1.076894726208554 free_energy=-1.076894726208554 dipole="9.19847589001958e-13 -1.4870406988692019e-06 -2.984330934468253e-06" magmom=-3.2089288715727406e-15 pbc="T T T"
+Li       4.67856000       6.57200000       6.57200000       1.00000000       0.03988494
+Li       8.46544000       6.57200000       6.57200000      -1.00000000      -0.03988494
+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=-1.172135876661691 free_energy=-1.172135876661691 dipole="-6.8371160182860754e-12 -1.5337599126744653e-06 -3.0735139896336333e-06" magmom=2.1527594389001e-15 pbc="T T T"
+Li       4.78568000       6.57200000       6.57200000       1.00000000       0.03026874
+Li       8.35832000       6.57200000       6.57200000      -1.00000000      -0.03026874
+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=-1.269654775731112 free_energy=-1.269654775731112 dipole="6.639008339508818e-11 -1.5908490536159336e-06 -3.1830503298563586e-06" magmom=4.166199413836461e-15 pbc="T T T"
+Li       4.89280000       6.57200000       6.57200000       1.00000000       0.00875659
+Li       8.25120000       6.57200000       6.57200000      -1.00000000      -0.00875659
+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=-1.3594353911821453 free_energy=-1.3594353911821453 dipole="-1.5346248415350951e-10 -1.4948650821859733e-06 -2.985412870014566e-06" magmom=1.4992364584658313e-14 pbc="T T T"
+Li       4.99992000       6.57200000       6.57200000       1.00000000       0.00005985
+Li       8.14408000       6.57200000       6.57200000      -1.00000000      -0.00005985
+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=-1.4253193476585486 free_energy=-1.4253193476585486 dipole="1.4019999496893567e-10 -1.4097426361017832e-06 -2.8228807788895985e-06" magmom=-1.6402716783493586e-14 pbc="T T T"
+Li       5.10704000       6.57200000       6.57200000       1.00000000       0.00000313
+Li       8.03696000       6.57200000       6.57200000      -1.00000000      -0.00000313
+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=-1.449381054899012 free_energy=-1.449381054899012 dipole="-5.90591409230338e-11 -1.2635453964431644e-06 -2.521308324685408e-06" magmom=3.419162979417011e-15 pbc="T T T"
+Li       5.21416000       6.57200000       6.57200000       1.00000000       0.00000005
+Li       7.92984000       6.57200000       6.57200000      -1.00000000      -0.00000005
+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=-1.4053213218809169 free_energy=-1.4053213218809169 dipole="-8.210025269248469e-12 -1.1187230213176962e-06 -2.23415083019202e-06" magmom=-1.2028180708478125e-15 pbc="T T T"
+Li       5.32128000       6.57200000       6.57200000       1.00000000       0.00000003
+Li       7.82272000       6.57200000       6.57200000      -1.00000000      -0.00000003
+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=-1.2555246043321622 free_energy=-1.2555246043321622 dipole="-8.461945325357008e-13 -9.995105388294448e-07 -1.9976933539714044e-06" magmom=2.6401419069424035e-15 pbc="T T T"
+Li       5.42840000       6.57200000       6.57200000       1.00000000       0.00000000
+Li       7.71560000       6.57200000       6.57200000      -1.00000000      -0.00000000
+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=-0.9477545592643482 free_energy=-0.9477545592643482 dipole="3.2710491554323654e-14 -9.072785065072648e-07 -1.8093344430656248e-06" magmom=1.363936713244205e-15 pbc="T T T"
+Li       5.53552000       6.57200000       6.57200000       1.00000000       0.00000000
+Li       7.60848000       6.57200000       6.57200000      -1.00000000      -0.00000000
+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=-0.41542922077279315 free_energy=-0.41542922077279315 dipole="1.1173484720071671e-14 -8.075296121605405e-07 -1.611234887748555e-06" magmom=1.3587885783321325e-15 pbc="T T T"
+Li       5.64264000       6.57200000       6.57200000       1.00000000       0.00000000
+Li       7.50136000       6.57200000       6.57200000      -1.00000000      -0.00000000
+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=0.41158025052409447 free_energy=0.41158025052409447 dipole="2.1131409530874246e-15 -6.285991023902302e-07 -1.2645873446424793e-06" magmom=2.1005757724885894e-15 pbc="T T T"
+Li       5.74976000       6.57200000       6.57200000       1.00000000       0.00000000
+Li       7.39424000       6.57200000       6.57200000      -1.00000000      -0.00000000
+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=1.590542485820565 free_energy=1.590542485820565 dipole="2.1164913198774055e-15 -8.61373055958627e-07 -1.669377340312413e-06" magmom=-7.38453956996464e-15 pbc="T T T"
+Li       5.85688000       6.57200000       6.57200000       1.00000000       0.00000000
+Li       7.28712000       6.57200000       6.57200000      -1.00000000      -0.00000000
+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=3.1981488504854023 free_energy=3.1981488504854023 dipole="-2.8771326186523785e-15 5.437149966544094e-06 1.0015078028229436e-05" magmom=9.015357741402896e-15 pbc="T T T"
+Li       5.96400000       6.57200000       6.57200000       1.00000000       0.00000000
+Li       7.18000000       6.57200000       6.57200000      -1.00000000      -0.00000000

mlip_arena/tasks/diatomics/gpaw/LiLi_NM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,100 @@

+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"
+Li       3.28600000       6.57200000       6.57200000       0.00000000       0.00000000      -0.00000000      -0.00000001      -0.00000004
+Li       9.85800000       6.57200000       6.57200000       0.00000000       0.00000000       0.00000000      -0.00000001      -0.00000004
+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=-0.32781048269398894 free_energy=-0.32781048269398894 dipole="1.6565495314566677e-15 -2.31961387411356e-06 -4.634907615878336e-06" magmom=1.2636314995957428e-16 pbc="T T T"
+Li       3.39091667       6.57200000       6.57200000       0.00000000       0.00000000       0.03954043       0.00000000       0.00000002
+Li       9.75308333       6.57200000       6.57200000       0.00000000       0.00000000      -0.03954043       0.00000000       0.00000002
+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=-0.3402418031944459 free_energy=-0.3402418031944459 dipole="1.719465713603353e-16 -2.2808192156728963e-06 -4.556996891472164e-06" magmom=-3.17883433137975e-16 pbc="T T T"
+Li       3.49583333       6.57200000       6.57200000       0.00000000       0.00000000       0.07887298       0.00000002       0.00000004
+Li       9.64816667       6.57200000       6.57200000       0.00000000       0.00000000      -0.07887298       0.00000002       0.00000004
+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=-0.36102301994889646 free_energy=-0.36102301994889646 dipole="8.865783809865694e-16 -2.293899233921584e-06 -4.583784325971606e-06" magmom=-3.6661809135692465e-16 pbc="T T T"
+Li       3.60075000       6.57200000       6.57200000       0.00000000      -0.00000000       0.11924429      -0.00000002      -0.00000002
+Li       9.54325000       6.57200000       6.57200000       0.00000000      -0.00000000      -0.11924429      -0.00000002      -0.00000002
+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=-0.3902400141145633 free_energy=-0.3902400141145633 dipole="3.226072373915796e-15 -2.2696505427962665e-06 -4.536905240538335e-06" magmom=4.0521882677983953e-16 pbc="T T T"
+Li       3.70566667       6.57200000       6.57200000       0.00000000       0.00000000       0.15954770      -0.00000002      -0.00000003
+Li       9.43833333       6.57200000       6.57200000       0.00000000       0.00000000      -0.15954770      -0.00000002      -0.00000003
+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=-0.4280032588450426 free_energy=-0.4280032588450426 dipole="2.451207917476477e-15 -2.2418616870067023e-06 -4.480635855232374e-06" magmom=1.5181840367037944e-16 pbc="T T T"
+Li       3.81058333       6.57200000       6.57200000       0.00000000      -0.00000000       0.20039236       0.00000001       0.00000002
+Li       9.33341667       6.57200000       6.57200000       0.00000000      -0.00000000      -0.20039236       0.00000001       0.00000002
+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=-0.4744279380504106 free_energy=-0.4744279380504106 dipole="2.8616193342784067e-15 -2.238897036827717e-06 -4.473590315408156e-06" magmom=2.5689948233532853e-16 pbc="T T T"
+Li       3.91550000       6.57200000       6.57200000       0.00000000       0.00000000       0.24142547       0.00000000      -0.00000000
+Li       9.22850000       6.57200000       6.57200000       0.00000000       0.00000000      -0.24142547       0.00000000      -0.00000000
+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=-0.5296083498948483 free_energy=-0.5296083498948483 dipole="5.865809511191729e-15 -2.16172418322767e-06 -4.320045595934671e-06" magmom=3.940279590992743e-16 pbc="T T T"
+Li       4.02041667       6.57200000       6.57200000       0.00000000       0.00000000       0.28054713      -0.00000001      -0.00000001
+Li       9.12358333       6.57200000       6.57200000       0.00000000       0.00000000      -0.28054713      -0.00000001      -0.00000001
+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=-0.5936058235470442 free_energy=-0.5936058235470442 dipole="8.381633948220826e-15 -2.137125808901458e-06 -4.2699622481065e-06" magmom=2.7327958313944276e-16 pbc="T T T"
+Li       4.12533333       6.57200000       6.57200000       0.00000000       0.00000000       0.32159282      -0.00000002      -0.00000002
+Li       9.01866667       6.57200000       6.57200000       0.00000000       0.00000000      -0.32159282      -0.00000002      -0.00000002
+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=-0.6663521101287647 free_energy=-0.6663521101287647 dipole="7.837414230467103e-15 -2.0561361181858103e-06 -4.107473000169909e-06" magmom=4.960511859017244e-17 pbc="T T T"
+Li       4.23025000       6.57200000       6.57200000       0.00000000       0.00000000       0.36458230      -0.00000003      -0.00000006
+Li       8.91375000       6.57200000       6.57200000       0.00000000       0.00000000      -0.36458230      -0.00000003      -0.00000006
+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=-0.7475862825748789 free_energy=-0.7475862825748789 dipole="1.2619140306455835e-14 -2.0145559835864838e-06 -4.025609551224419e-06" magmom=-2.3033632480801495e-16 pbc="T T T"
+Li       4.33516667       6.57200000       6.57200000       0.00000000      -0.00000000       0.40380287      -0.00000000       0.00000001
+Li       8.80883333       6.57200000       6.57200000       0.00000000      -0.00000000      -0.40380287      -0.00000000       0.00000001
+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=-0.8367602413713815 free_energy=-0.8367602413713815 dipole="5.12762803410696e-15 -1.953016580167462e-06 -3.903975273267099e-06" magmom=-8.892670638600509e-17 pbc="T T T"
+Li       4.44008333       6.57200000       6.57200000       0.00000000       0.00000000       0.44241849      -0.00000002      -0.00000004
+Li       8.70391667       6.57200000       6.57200000       0.00000000       0.00000000      -0.44241849      -0.00000002      -0.00000004
+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=-0.9328220289966356 free_energy=-0.9328220289966356 dipole="7.087591615026137e-15 -1.8437705963693956e-06 -3.684321396438568e-06" magmom=-9.351709529769093e-17 pbc="T T T"
+Li       4.54500000       6.57200000       6.57200000       0.00000000      -0.00000000       0.47190235      -0.00000001      -0.00000003
+Li       8.59900000       6.57200000       6.57200000       0.00000000      -0.00000000      -0.47190235      -0.00000001      -0.00000003
+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=-1.0340302475610486 free_energy=-1.0340302475610486 dipole="5.757041527805177e-15 -1.7607164952575005e-06 -3.5176838166804224e-06" magmom=-3.2491759453668022e-18 pbc="T T T"
+Li       4.64991667       6.57200000       6.57200000       0.00000000       0.00000000       0.49033672      -0.00000002      -0.00000005
+Li       8.49408333       6.57200000       6.57200000       0.00000000       0.00000000      -0.49033672      -0.00000002      -0.00000005
+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=-1.1375599216503347 free_energy=-1.1375599216503347 dipole="8.35306390436821e-16 -1.6647019454679788e-06 -3.3278838395678474e-06" magmom=-6.159356187873316e-16 pbc="T T T"
+Li       4.75483333       6.57200000       6.57200000       0.00000000      -0.00000000       0.49126023      -0.00000003      -0.00000007
+Li       8.38916667       6.57200000       6.57200000       0.00000000      -0.00000000      -0.49126023      -0.00000003      -0.00000007
+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=-1.239039312537771 free_energy=-1.239039312537771 dipole="1.4183657031848297e-15 -1.5835538901785626e-06 -3.1657900274711076e-06" magmom=2.3093947131636895e-16 pbc="T T T"
+Li       4.85975000       6.57200000       6.57200000       0.00000000       0.00000000       0.46697961      -0.00000001      -0.00000003
+Li       8.28425000       6.57200000       6.57200000       0.00000000       0.00000000      -0.46697961      -0.00000001      -0.00000003
+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=-1.3318253037563534 free_energy=-1.3318253037563534 dipole="-1.6887525197647548e-15 -1.5091630881348786e-06 -3.016638222271172e-06" magmom=-7.535270943164158e-17 pbc="T T T"
+Li       4.96466667       6.57200000       6.57200000       0.00000000      -0.00000000       0.40690033      -0.00000001      -0.00000003
+Li       8.17933333       6.57200000       6.57200000       0.00000000      -0.00000000      -0.40690033      -0.00000001      -0.00000003
+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=-1.4059752891203132 free_energy=-1.4059752891203132 dipole="-2.154344051829748e-15 -1.4030820686348543e-06 -2.8050564067321788e-06" magmom=2.497425581825816e-16 pbc="T T T"
+Li       5.06958333       6.57200000       6.57200000       0.00000000       0.00000000       0.28692814      -0.00000002      -0.00000004
+Li       8.07441667       6.57200000       6.57200000       0.00000000       0.00000000      -0.28692814      -0.00000002      -0.00000004
+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=-1.4467961224712185 free_energy=-1.4467961224712185 dipole="-1.4940770710092692e-15 -1.3055894817532451e-06 -2.6088779929761126e-06" magmom=2.4314675224677206e-16 pbc="T T T"
+Li       5.17450000       6.57200000       6.57200000       0.00000000       0.00000000       0.08326671      -0.00000001      -0.00000001
+Li       7.96950000       6.57200000       6.57200000       0.00000000       0.00000000      -0.08326671      -0.00000001      -0.00000001
+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=-1.4327987213394833 free_energy=-1.4327987213394833 dipole="-2.72813294761857e-15 -1.1912329875285533e-06 -2.3807521466611765e-06" magmom=1.9358760185437113e-16 pbc="T T T"
+Li       5.27941667       6.57200000       6.57200000       0.00000000       0.00000000      -0.24299757      -0.00000001      -0.00000001
+Li       7.86458333       6.57200000       6.57200000       0.00000000       0.00000000       0.24299757      -0.00000001      -0.00000001
+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=-1.3330259651506418 free_energy=-1.3330259651506418 dipole="-3.0411569065299264e-15 -1.0798124723991367e-06 -2.158925459498135e-06" magmom=2.3969778879924684e-16 pbc="T T T"
+Li       5.38433333       6.57200000       6.57200000       0.00000000       0.00000000      -0.74413473       0.00000002       0.00000003
+Li       7.75966667       6.57200000       6.57200000       0.00000000       0.00000000       0.74413473       0.00000002       0.00000003
+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=-1.1040845169291766 free_energy=-1.1040845169291766 dipole="-4.725316731953698e-16 -9.268294660927581e-07 -1.8531628274900135e-06" magmom=-7.005936963114594e-17 pbc="T T T"
+Li       5.48925000       6.57200000       6.57200000       0.00000000       0.00000000      -1.48396845      -0.00000002      -0.00000005
+Li       7.65475000       6.57200000       6.57200000       0.00000000       0.00000000       1.48396845      -0.00000002      -0.00000005
+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=-0.6887430177179096 free_energy=-0.6887430177179096 dipole="2.412207816789624e-15 -8.501419268446813e-07 -1.6976626882578491e-06" magmom=-1.5584982303438093e-16 pbc="T T T"
+Li       5.59416667       6.57200000       6.57200000       0.00000000       0.00000000      -2.52818805      -0.00000001      -0.00000003
+Li       7.54983333       6.57200000       6.57200000       0.00000000       0.00000000       2.52818805      -0.00000001      -0.00000003
+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=-0.020429802869862998 free_energy=-0.020429802869862998 dipole="3.8770939471883555e-15 -7.388195234496302e-07 -1.478751574069518e-06" magmom=-3.2497742075242365e-16 pbc="T T T"
+Li       5.69908333       6.57200000       6.57200000       0.00000000      -0.00000000      -3.89072207       0.00000000       0.00000001
+Li       7.44491667       6.57200000       6.57200000       0.00000000      -0.00000000       3.89072207       0.00000000       0.00000001
+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=0.9613541211295941 free_energy=0.9613541211295941 dipole="3.0339890805629027e-16 -6.250967499572623e-07 -1.248555117224722e-06" magmom=1.1585292656071374e-16 pbc="T T T"
+Li       5.80400000       6.57200000       6.57200000       0.00000000       0.00000000      -5.50365725      -0.00000000      -0.00000001
+Li       7.34000000       6.57200000       6.57200000       0.00000000       0.00000000       5.50365725      -0.00000000      -0.00000001

mlip_arena/tasks/diatomics/gpaw/MgMg_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,28 @@

+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=-0.23607773829833478 free_energy=-0.23607773829833478 dipole="-0.0008663671284904556 0.005625720881675098 0.004713154323759408" magmom=-3.383048371242272e-15 pbc="T T T"
+Mg       3.89050000       7.78100000       7.78100000       2.00000000      -0.00000391
+Mg      11.67150000       7.78100000       7.78100000      -2.00000000       0.00000394
+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=-0.2361635561769566 free_energy=-0.2361635561769566 dipole="4.166314783156733e-08 1.3147325756581941e-06 0.00010462807712492037" magmom=-7.232801577136727e-15 pbc="T T T"
+Mg       3.99548276       7.78100000       7.78100000      -2.00000000      -0.00000029
+Mg      11.56651724       7.78100000       7.78100000       2.00000000       0.00000029
+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=-0.23638343568667458 free_energy=-0.23638343568667458 dipole="5.994061559535258e-08 2.9847530385328577e-06 3.201547219484154e-05" magmom=9.362002680121302e-14 pbc="T T T"
+Mg       4.10046552       7.78100000       7.78100000      -2.00000000      -0.00000056
+Mg      11.46153448       7.78100000       7.78100000       2.00000000       0.00000056
+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=-0.23676092479276822 free_energy=-0.23676092479276822 dipole="-6.605824149770908e-07 -2.903899710505136e-06 -2.3628098424942243e-05" magmom=3.9130486647129224e-13 pbc="T T T"
+Mg       4.20544828       7.78100000       7.78100000      -2.00000000      -0.00000072
+Mg      11.35655172       7.78100000       7.78100000       2.00000000       0.00000074
+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=-0.2373175929965371 free_energy=-0.2373175929965371 dipole="2.3147035249859067e-06 -1.725753672446766e-07 6.468482941674519e-07" magmom=-9.930560185261779e-12 pbc="T T T"
+Mg       4.31043103       7.78100000       7.78100000      -2.00000000      -0.00000118
+Mg      11.25156897       7.78100000       7.78100000       2.00000000       0.00000124
+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=-0.23808565497613038 free_energy=-0.23808565497613038 dipole="9.389956331350595e-07 2.395179430657185e-07 4.115907298995057e-07" magmom=-2.882232132864536e-10 pbc="T T T"
+Mg       4.41541379       7.78100000       7.78100000      -2.00000000      -0.00000043
+Mg      11.14658621       7.78100000       7.78100000       2.00000000       0.00000044
+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=-0.23911376540392726 free_energy=-0.23911376540392726 dipole="3.103603705470817e-05 1.4874452521265978e-08 1.5647314747441154e-07" magmom=-1.6613975213138008e-13 pbc="T T T"
+Mg       4.52039655       7.78100000       7.78100000      -2.00000000       0.00000005
+Mg      11.04160345       7.78100000       7.78100000       2.00000000      -0.00000003

mlip_arena/tasks/diatomics/gpaw/MgMg_FM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,120 @@

+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"
+Mg       3.89050000       7.78100000       7.78100000       2.00000000       0.00000101
+Mg      11.67150000       7.78100000       7.78100000       2.00000000       0.00000101
+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=-0.2361648340112549 free_energy=-0.2361648340112549 dipole="-6.821056692390716e-15 -4.264446423582962e-09 -8.877682665576727e-09" magmom=-2.3173762825570854e-09 pbc="T T T"
+Mg       3.99548276       7.78100000       7.78100000       0.00000101       0.00000000
+Mg      11.56651724       7.78100000       7.78100000       0.00000101       0.00000000
+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=-0.23638386920276555 free_energy=-0.23638386920276555 dipole="-9.007930159063347e-15 -7.98563427194246e-09 -1.5827736032008663e-08" magmom=2.5591332630689384e-13 pbc="T T T"
+Mg       4.10046552       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      11.46153448       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.23676145988182198 free_energy=-0.23676145988182198 dipole="-5.04129646550857e-15 -7.191460165840774e-09 -1.5019571954206405e-08" magmom=7.210485929687388e-15 pbc="T T T"
+Mg       4.20544828       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      11.35655172       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.23731822795731014 free_energy=-0.23731822795731014 dipole="-1.9913508852202186e-14 -6.070008877887522e-09 -1.3490277843083685e-08" magmom=6.3527993231481115e-15 pbc="T T T"
+Mg       4.31043103       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      11.25156897       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.23808562926127178 free_energy=-0.23808562926127178 dipole="1.8423327428873144e-16 -7.111741318257133e-09 -1.4060322466485641e-08" magmom=4.930424174635757e-15 pbc="T T T"
+Mg       4.41541379       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      11.14658621       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.2391137032660732 free_energy=-0.2391137032660732 dipole="4.438651406077059e-15 -6.863076600466324e-09 -1.3764011437387088e-08" magmom=-4.086376216045121e-15 pbc="T T T"
+Mg       4.52039655       7.78100000       7.78100000       0.00000000      -0.00000000
+Mg      11.04160345       7.78100000       7.78100000       0.00000000      -0.00000000
+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=-0.24047341984819334 free_energy=-0.24047341984819334 dipole="8.179243123751083e-15 -6.856966361709442e-09 -1.3643284728459624e-08" magmom=7.603694316052691e-15 pbc="T T T"
+Mg       4.62537931       7.78100000       7.78100000      -0.00000000       0.00000000
+Mg      10.93662069       7.78100000       7.78100000      -0.00000000       0.00000000
+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=-0.24226891364042905 free_energy=-0.24226891364042905 dipole="-7.014332614211986e-16 -6.760987768733497e-09 -1.3487189003442978e-08" magmom=3.5375239706057016e-15 pbc="T T T"
+Mg       4.73036207       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      10.83163793       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.24464974268408274 free_energy=-0.24464974268408274 dipole="-2.445653601640056e-15 -6.70713326745282e-09 -1.3301830826242516e-08" magmom=1.4986886383538638e-15 pbc="T T T"
+Mg       4.83534483       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      10.72665517       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.24782550135911144 free_energy=-0.24782550135911144 dipole="3.882728116673385e-15 -6.551075407288938e-09 -1.2989685592946581e-08" magmom=-8.916824432898019e-16 pbc="T T T"
+Mg       4.94032759       7.78100000       7.78100000       0.00000000      -0.00000000
+Mg      10.62167241       7.78100000       7.78100000       0.00000000      -0.00000000
+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=-0.2520793335626322 free_energy=-0.2520793335626322 dipole="1.6871420943787537e-14 -6.386700183887831e-09 -1.263069913998128e-08" magmom=-6.1742408288524635e-15 pbc="T T T"
+Mg       5.04531034       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg      10.51668966       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=-0.25777287244613467 free_energy=-0.25777287244613467 dipole="1.1349872491659929e-14 -6.2044818839421995e-09 -1.2206887678014188e-08" magmom=-6.258418043871503e-15 pbc="T T T"
+Mg       5.15029310       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg      10.41170690       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=-0.26533383978763947 free_energy=-0.26533383978763947 dipole="9.99523148631326e-15 -5.855258925229148e-09 -1.1632615796055348e-08" magmom=-2.588716393627702e-15 pbc="T T T"
+Mg       5.25527586       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg      10.30672414       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=-0.27521361638976505 free_energy=-0.27521361638976505 dipole="1.1171392826742881e-14 -5.558487020919875e-09 -1.0950503784706176e-08" magmom=5.802451667898224e-15 pbc="T T T"
+Mg       5.36025862       7.78100000       7.78100000      -0.00000000       0.00000000
+Mg      10.20174138       7.78100000       7.78100000      -0.00000000       0.00000000
+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=-0.28780132499226374 free_energy=-0.28780132499226374 dipole="1.3815924304929918e-14 -5.205801831544791e-09 -1.0334972492906237e-08" magmom=7.366268252790503e-16 pbc="T T T"
+Mg       5.46524138       7.78100000       7.78100000       0.00000000       0.00000000
+Mg      10.09675862       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.30327386830689224 free_energy=-0.30327386830689224 dipole="1.7403404495447187e-14 -4.865724998458405e-09 -9.483775690350628e-09" magmom=3.2048139262133266e-15 pbc="T T T"
+Mg       5.57022414       7.78100000       7.78100000       0.00000000       0.00000000
+Mg       9.99177586       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.32134802918304556 free_energy=-0.32134802918304556 dipole="8.448582227238156e-15 -4.514871299379627e-09 -8.650851367832536e-09" magmom=-6.804833648625934e-15 pbc="T T T"
+Mg       5.67520690       7.78100000       7.78100000       0.00000000      -0.00000000
+Mg       9.88679310       7.78100000       7.78100000       0.00000000      -0.00000000
+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=-0.34087872873147634 free_energy=-0.34087872873147634 dipole="-3.4433044958572983e-15 -3.97502552775282e-09 -7.752986965483225e-09" magmom=-7.282671551756506e-15 pbc="T T T"
+Mg       5.78018966       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg       9.78181034       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=-0.35921108847545247 free_energy=-0.35921108847545247 dipole="8.592982920845038e-15 -3.6100214378355526e-09 -7.144584702436081e-09" magmom=-5.015975143017238e-15 pbc="T T T"
+Mg       5.88517241       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg       9.67682759       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=-0.37114393594945394 free_energy=-0.37114393594945394 dipole="1.890308901763353e-15 -3.391495339477148e-09 -6.6864525924374655e-09" magmom=-1.7234105615566496e-15 pbc="T T T"
+Mg       5.99015517       7.78100000       7.78100000      -0.00000000       0.00000000
+Mg       9.57184483       7.78100000       7.78100000      -0.00000000       0.00000000
+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=-0.3672809573083227 free_energy=-0.3672809573083227 dipole="-1.428154612130161e-14 -3.3521896690092495e-09 -6.6700589257582216e-09" magmom=1.0333422512287198e-15 pbc="T T T"
+Mg       6.09513793       7.78100000       7.78100000       0.00000000       0.00000000
+Mg       9.46686207       7.78100000       7.78100000       0.00000000       0.00000000
+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=-0.33141741098833816 free_energy=-0.33141741098833816 dipole="-5.622888026827316e-15 -3.744876981697269e-09 -7.456061836360045e-09" magmom=-6.831375783690975e-16 pbc="T T T"
+Mg       6.20012069       7.78100000       7.78100000       0.00000000      -0.00000000
+Mg       9.36187931       7.78100000       7.78100000       0.00000000      -0.00000000
+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=-0.2364380854059054 free_energy=-0.2364380854059054 dipole="-1.5011419976786487e-14 -4.4339795828369506e-09 -8.840019102847853e-09" magmom=-7.785505402532268e-15 pbc="T T T"
+Mg       6.30510345       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg       9.25689655       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=-0.03799254895613023 free_energy=-0.03799254895613023 dipole="-1.6939465220408245e-14 -5.299305228766648e-09 -1.0569611468231065e-08" magmom=4.716591497703906e-16 pbc="T T T"
+Mg       6.41008621       7.78100000       7.78100000      -0.00000000      -0.00000000
+Mg       9.15191379       7.78100000       7.78100000      -0.00000000      -0.00000000
+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=0.33484394055907185 free_energy=0.33484394055907185 dipole="-8.813351762965792e-15 -6.427948447401038e-09 -1.2825714866706048e-08" magmom=5.850819785540067e-15 pbc="T T T"
+Mg       6.51506897       7.78100000       7.78100000      -0.00000000       0.00000000
+Mg       9.04693103       7.78100000       7.78100000      -0.00000000       0.00000000
+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=0.9922105975596749 free_energy=0.9922105975596749 dipole="-1.3250404421422214e-14 -7.682781077439775e-09 -1.5334035924082712e-08" magmom=1.1769523453421656e-14 pbc="T T T"
+Mg       6.62005172       7.78100000       7.78100000       0.00000000       0.00000000
+Mg       8.94194828       7.78100000       7.78100000       0.00000000       0.00000000
+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=2.0973137490607994 free_energy=2.0973137490607994 dipole="4.691318968395567e-15 -8.814647882474281e-09 -1.7594256009494942e-08" magmom=-4.552455094963124e-15 pbc="T T T"
+Mg       6.72503448       7.78100000       7.78100000       0.00000000      -0.00000000
+Mg       8.83696552       7.78100000       7.78100000       0.00000000      -0.00000000
+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=3.8752407132562046 free_energy=3.8752407132562046 dipole="-2.470996939517398e-15 -9.332784163018774e-09 -1.8631139251279617e-08" magmom=3.059407567280258e-15 pbc="T T T"
+Mg       6.83001724       7.78100000       7.78100000      -0.00000000       0.00000000
+Mg       8.73198276       7.78100000       7.78100000      -0.00000000       0.00000000
+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=6.15859175948268 free_energy=6.15859175948268 dipole="-1.0030314633887298e-14 1.3143556796796832e-07 -1.2755122577880774e-08" magmom=-1.999998170482648 pbc="T T T"
+Mg       6.93500000       7.78100000       7.78100000       0.00000000      -0.14280615
+Mg       8.62700000       7.78100000       7.78100000       0.00000000      -0.14280615

mlip_arena/tasks/diatomics/gpaw/NN_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,84 @@

+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"
+N        2.57300000       5.14600000       5.14600000       3.00000000       1.05015153
+N        7.71900000       5.14600000       5.14600000      -3.00000000      -1.05015153
+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=-6.316435380677235 free_energy=-6.316435380677235 dipole="1.7006227897830688e-14 -9.096848639713586e-08 -1.916886208607105e-07" magmom=1.2936779857081957e-15 pbc="T T T"
+N        2.68035000       5.14600000       5.14600000       3.00000000       1.04756181
+N        7.61165000       5.14600000       5.14600000      -3.00000000      -1.04756181
+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=-6.316852809699521 free_energy=-6.316852809699521 dipole="1.7616586447605352e-14 -8.388132681587099e-08 -1.7919786519109434e-07" magmom=3.2881172752552115e-15 pbc="T T T"
+N        2.78770000       5.14600000       5.14600000       3.00000000       1.04753988
+N        7.50430000       5.14600000       5.14600000      -3.00000000      -1.04753988
+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=-6.317654376123368 free_energy=-6.317654376123368 dipole="1.7702332971569298e-14 -8.57828943671293e-08 -1.8521618929197232e-07" magmom=-4.007559968766872e-15 pbc="T T T"
+N        2.89505000       5.14600000       5.14600000       3.00000000       1.04749992
+N        7.39695000       5.14600000       5.14600000      -3.00000000      -1.04749992
+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=-6.319040353618929 free_energy=-6.319040353618929 dipole="1.976619964662983e-14 -8.548431104798453e-08 -1.8388743211218715e-07" magmom=6.316359140799097e-15 pbc="T T T"
+N        3.00240000       5.14600000       5.14600000       3.00000000       1.04741380
+N        7.28960000       5.14600000       5.14600000      -3.00000000      -1.04741380
+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=-6.321321097511821 free_energy=-6.321321097511821 dipole="1.0297515029322493e-14 -8.188836681004186e-08 -1.7794579308364592e-07" magmom=5.5014194753405665e-15 pbc="T T T"
+N        3.10975000       5.14600000       5.14600000       3.00000000       1.04724671
+N        7.18225000       5.14600000       5.14600000      -3.00000000      -1.04724671
+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=-6.325071725689788 free_energy=-6.325071725689788 dipole="-9.976100021207126e-16 -8.375701211817038e-08 -1.853228211625722e-07" magmom=2.799198003473756e-15 pbc="T T T"
+N        3.21710000       5.14600000       5.14600000       3.00000000       1.04691903
+N        7.07490000       5.14600000       5.14600000      -3.00000000      -1.04691903
+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=-6.3312242113403165 free_energy=-6.3312242113403165 dipole="-2.6429620006877557e-14 -9.421486655639636e-08 -1.9765028077920663e-07" magmom=1.1632716195946895e-15 pbc="T T T"
+N        3.32445000       5.14600000       5.14600000       3.00000000       1.04628077
+N        6.96755000       5.14600000       5.14600000      -3.00000000      -1.04628077
+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=-6.34160999898131 free_energy=-6.34160999898131 dipole="-1.8281398027772444e-14 -7.531914935003159e-08 -1.660018275456992e-07" magmom=-1.2422725357070086e-15 pbc="T T T"
+N        3.43180000       5.14600000       5.14600000       3.00000000       1.04506345
+N        6.86020000       5.14600000       5.14600000      -3.00000000      -1.04506345
+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=-6.35935621527896 free_energy=-6.35935621527896 dipole="-2.839485268732873e-14 -9.439182372466933e-08 -2.0548061615109611e-07" magmom=8.236727692693339e-15 pbc="T T T"
+N        3.53915000       5.14600000       5.14600000       3.00000000       1.04269942
+N        6.75285000       5.14600000       5.14600000      -3.00000000      -1.04269942
+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=-6.390827299378625 free_energy=-6.390827299378625 dipole="1.0685500938542798e-14 -9.135168853065499e-08 -1.9158648985415293e-07" magmom=2.162305317440367e-15 pbc="T T T"
+N        3.64650000       5.14600000       5.14600000       3.00000000       1.03809832
+N        6.64550000       5.14600000       5.14600000      -3.00000000      -1.03809832
+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=-6.4485900105118334 free_energy=-6.4485900105118334 dipole="3.7739724853683125e-15 -8.757190058131377e-08 -1.826920394408865e-07" magmom=-9.900535327157607e-16 pbc="T T T"
+N        3.75385000       5.14600000       5.14600000       3.00000000       1.02897722
+N        6.53815000       5.14600000       5.14600000      -3.00000000      -1.02897722
+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=-6.558306889523736 free_energy=-6.558306889523736 dipole="4.19086020779408e-15 -4.914109608398065e-08 -1.1202194841105898e-07" magmom=-3.1039849429438205e-15 pbc="T T T"
+N        3.86120000       5.14600000       5.14600000       3.00000000       1.01019110
+N        6.43080000       5.14600000       5.14600000      -3.00000000      -1.01019110
+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=-6.773917838670094 free_energy=-6.773917838670094 dipole="-5.25317254694398e-15 -6.20998396444308e-08 -1.3653124697934702e-07" magmom=-5.129993279554635e-15 pbc="T T T"
+N        3.96855000       5.14600000       5.14600000       3.00000000       0.97199256
+N        6.32345000       5.14600000       5.14600000      -3.00000000      -0.97199256
+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=-7.20734870274472 free_energy=-7.20734870274472 dipole="-1.1574203716186746e-14 -1.6631147366675142e-08 -4.334899472334734e-08" magmom=1.0703700335215939e-15 pbc="T T T"
+N        4.07590000       5.14600000       5.14600000       3.00000000       0.89440001
+N        6.21610000       5.14600000       5.14600000      -3.00000000      -0.89440001
+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=-8.049747512013619 free_energy=-8.049747512013619 dipole="4.901713574537412e-15 3.7302090543454533e-08 5.927329771226087e-08" magmom=1.6196306780327017e-15 pbc="T T T"
+N        4.18325000       5.14600000       5.14600000       3.00000000       0.76143360
+N        6.10875000       5.14600000       5.14600000      -3.00000000      -0.76143360
+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=-9.543902015656066 free_energy=-9.543902015656066 dipole="5.714646459884581e-13 -5.12198842827414e-08 -9.362123570702824e-08" magmom=-5.206971982430345e-16 pbc="T T T"
+N        4.29060000       5.14600000       5.14600000       3.00000000       0.56878302
+N        6.00140000       5.14600000       5.14600000      -3.00000000      -0.56878302
+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=-12.16162663097239 free_energy=-12.16162663097239 dipole="-1.8426908096974255e-07 -1.597269378450199e-07 -3.185416964139401e-07" magmom=2.7261947962877044e-15 pbc="T T T"
+N        4.39795000       5.14600000       5.14600000       3.00000000       0.00139203
+N        5.89405000       5.14600000       5.14600000      -3.00000000      -0.00139203
+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=-15.388008275053586 free_energy=-15.388008275053586 dipole="2.971644707656927e-06 -1.67781779929131e-07 -3.341140343125471e-07" magmom=-7.731227423680462e-14 pbc="T T T"
+N        4.50530000       5.14600000       5.14600000       3.00000000       0.00007642
+N        5.78670000       5.14600000       5.14600000      -3.00000000      -0.00007640
+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=-16.80979944627373 free_energy=-16.80979944627373 dipole="1.0608881280986787e-08 -1.4712103385470622e-07 -2.9273071106366447e-07" magmom=1.3648672784756207e-13 pbc="T T T"
+N        4.61265000       5.14600000       5.14600000       3.00000000       0.00000073
+N        5.67935000       5.14600000       5.14600000      -3.00000000      -0.00000073
+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=-8.357894072338802 free_energy=-8.357894072338802 dipole="-1.0522762371153385e-10 -2.0934857781226127e-07 -4.190037522246207e-07" magmom=-8.779969024531038e-15 pbc="T T T"
+N        4.72000000       5.14600000       5.14600000       3.00000000       0.00000057
+N        5.57200000       5.14600000       5.14600000      -3.00000000      -0.00000057

mlip_arena/tasks/diatomics/gpaw/NaNa_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,112 @@

+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"
+Na       3.87500000       7.75000000       7.75000000       1.00000000       0.11324637
+Na      11.62500000       7.75000000       7.75000000      -1.00000000      -0.11324637
+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=-0.48916587298617914 free_energy=-0.48916587298617914 dipole="-4.74309624968242e-13 -2.6084942230083485e-07 -5.244970513795344e-07" magmom=6.111921984115528e-16 pbc="T T T"
+Na       3.98162963       7.75000000       7.75000000       1.00000000       0.11316814
+Na      11.51837037       7.75000000       7.75000000      -1.00000000      -0.11316814
+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=-0.4901254038641464 free_energy=-0.4901254038641464 dipole="-2.825247726810765e-11 9.392725949387072e-07 -1.4532376864160427e-06" magmom=-9.899765992983447e-16 pbc="T T T"
+Na       4.08825926       7.75000000       7.75000000       1.00000000       0.11302557
+Na      11.41174074       7.75000000       7.75000000      -1.00000000      -0.11302557
+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=-0.49187669630609454 free_energy=-0.49187669630609454 dipole="4.441165670518988e-11 -3.544083203934065e-07 -5.009016822889988e-07" magmom=-7.893136590503682e-15 pbc="T T T"
+Na       4.19488889       7.75000000       7.75000000       1.00000000       0.11277070
+Na      11.30511111       7.75000000       7.75000000      -1.00000000      -0.11277070
+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=-0.49465685168909396 free_energy=-0.49465685168909396 dipole="7.616524965486298e-11 -7.317578510823366e-07 -3.0922498006325044e-08" magmom=3.484620248942088e-15 pbc="T T T"
+Na       4.30151852       7.75000000       7.75000000       1.00000000       0.11235210
+Na      11.19848148       7.75000000       7.75000000      -1.00000000      -0.11235210
+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=-0.49886012337071006 free_energy=-0.49886012337071006 dipole="4.831187996478494e-12 -5.989976075314612e-07 -2.764649590126544e-07" magmom=-3.1630631454536005e-15 pbc="T T T"
+Na       4.40814815       7.75000000       7.75000000       1.00000000       0.11171960
+Na      11.09185185       7.75000000       7.75000000      -1.00000000      -0.11171960
+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=-0.5049967273275117 free_energy=-0.5049967273275117 dipole="-1.854151853655221e-13 -3.761791352516051e-07 -4.29832152220405e-07" magmom=-1.8190173632803035e-15 pbc="T T T"
+Na       4.51477778       7.75000000       7.75000000       1.00000000       0.11073319
+Na      10.98522222       7.75000000       7.75000000      -1.00000000      -0.11073319
+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=-0.5137656157857964 free_energy=-0.5137656157857964 dipole="1.0495121440557384e-12 -2.694662718184084e-07 -4.934613256466287e-07" magmom=-5.7139982860942515e-15 pbc="T T T"
+Na       4.62140741       7.75000000       7.75000000       1.00000000       0.10934857
+Na      10.87859259       7.75000000       7.75000000      -1.00000000      -0.10934857
+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=-0.5260076430413358 free_energy=-0.5260076430413358 dipole="1.199653133978826e-12 -2.436149528760818e-07 -4.6511882667370634e-07" magmom=-2.1430693388235028e-15 pbc="T T T"
+Na       4.72803704       7.75000000       7.75000000       1.00000000       0.10739532
+Na      10.77196296       7.75000000       7.75000000      -1.00000000      -0.10739532
+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=-0.5426905346206327 free_energy=-0.5426905346206327 dipole="3.154366576163851e-14 -2.7202772168438094e-07 -5.404002179839456e-07" magmom=-6.473821433826087e-15 pbc="T T T"
+Na       4.83466667       7.75000000       7.75000000       1.00000000       0.10462070
+Na      10.66533333       7.75000000       7.75000000      -1.00000000      -0.10462070
+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=-0.5648575799851272 free_energy=-0.5648575799851272 dipole="8.791598109612556e-15 -2.6937355586721707e-07 -5.527403650284198e-07" magmom=-3.2235861843245646e-15 pbc="T T T"
+Na       4.94129630       7.75000000       7.75000000       1.00000000       0.10109609
+Na      10.55870370       7.75000000       7.75000000      -1.00000000      -0.10109609
+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=-0.5935620007328795 free_energy=-0.5935620007328795 dipole="-3.0298599165257027e-14 -2.7300877215559437e-07 -5.353582497041569e-07" magmom=7.54766078289704e-15 pbc="T T T"
+Na       5.04792593       7.75000000       7.75000000       1.00000000       0.09672462
+Na      10.45207407       7.75000000       7.75000000      -1.00000000      -0.09672462
+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=-0.6300134659817479 free_energy=-0.6300134659817479 dipole="-1.9278918791551833e-14 -2.8199216641396784e-07 -5.604598036622048e-07" magmom=-1.5123727260237656e-15 pbc="T T T"
+Na       5.15455556       7.75000000       7.75000000       1.00000000       0.08954478
+Na      10.34544444       7.75000000       7.75000000      -1.00000000      -0.08954478
+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=-0.6750012887101381 free_energy=-0.6750012887101381 dipole="-9.794089534036129e-15 -2.651154164118831e-07 -5.212237406184888e-07" magmom=-6.939908633313178e-15 pbc="T T T"
+Na       5.26118519       7.75000000       7.75000000       1.00000000       0.08192953
+Na      10.23881481       7.75000000       7.75000000      -1.00000000      -0.08192953
+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=-0.7292560371485175 free_energy=-0.7292560371485175 dipole="-8.483646678398378e-17 -2.948252153630347e-07 -6.016165879278689e-07" magmom=7.306361550179049e-15 pbc="T T T"
+Na       5.36781481       7.75000000       7.75000000       1.00000000       0.07248803
+Na      10.13218519       7.75000000       7.75000000      -1.00000000      -0.07248803
+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=-0.7931007932944741 free_energy=-0.7931007932944741 dipole="4.543887583098159e-14 -3.200424420744318e-07 -5.980635930212991e-07" magmom=3.4633960464803797e-16 pbc="T T T"
+Na       5.47444444       7.75000000       7.75000000       1.00000000       0.06045090
+Na      10.02555556       7.75000000       7.75000000      -1.00000000      -0.06045090
+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=-0.8663502541344785 free_energy=-0.8663502541344785 dipole="-8.055990480177161e-14 -3.201341071854488e-07 -6.345557702095693e-07" magmom=-1.3178321856634648e-14 pbc="T T T"
+Na       5.58107407       7.75000000       7.75000000       1.00000000       0.04469520
+Na       9.91892593       7.75000000       7.75000000      -1.00000000      -0.04469520
+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=-0.9480668170015264 free_energy=-0.9480668170015264 dipole="4.582646728056041e-16 -3.3147870047655397e-07 -6.41752055204479e-07" magmom=-4.32851773435454e-15 pbc="T T T"
+Na       5.68770370       7.75000000       7.75000000       1.00000000       0.01658077
+Na       9.81229630       7.75000000       7.75000000      -1.00000000      -0.01658077
+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=-1.0332651332899607 free_energy=-1.0332651332899607 dipole="-5.179258896563373e-13 -3.0524964131875886e-07 -6.324667814182675e-07" magmom=-1.51470066848295e-15 pbc="T T T"
+Na       5.79433333       7.75000000       7.75000000       1.00000000       0.00114965
+Na       9.70566667       7.75000000       7.75000000      -1.00000000      -0.00114965
+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=-1.113512880366007 free_energy=-1.113512880366007 dipole="-4.367839743897542e-15 -2.9061647098979114e-07 -5.719326149143095e-07" magmom=-6.12266780547702e-15 pbc="T T T"
+Na       5.90096296       7.75000000       7.75000000       1.00000000       0.00005072
+Na       9.59903704       7.75000000       7.75000000      -1.00000000      -0.00005072
+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=-1.1824490548855628 free_energy=-1.1824490548855628 dipole="-1.9045937205481792e-15 -2.6760798956930303e-07 -5.461994693632563e-07" magmom=-7.980025562905617e-16 pbc="T T T"
+Na       6.00759259       7.75000000       7.75000000       1.00000000       0.00000047
+Na       9.49240741       7.75000000       7.75000000      -1.00000000      -0.00000047
+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=-1.2310416843016436 free_energy=-1.2310416843016436 dipole="-5.465366415846284e-15 -2.4004551591517486e-07 -4.785582220065769e-07" magmom=2.929465232662049e-15 pbc="T T T"
+Na       6.11422222       7.75000000       7.75000000       1.00000000      -0.00000002
+Na       9.38577778       7.75000000       7.75000000      -1.00000000       0.00000002
+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=-1.2467320617307576 free_energy=-1.2467320617307576 dipole="4.230901323945163e-14 -2.0920797959782871e-07 -4.390028795648952e-07" magmom=9.886389593720356e-16 pbc="T T T"
+Na       6.22085185       7.75000000       7.75000000      -1.00000000      -0.00002958
+Na       9.27914815       7.75000000       7.75000000       1.00000000       0.00002958
+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=-1.212468811528705 free_energy=-1.212468811528705 dipole="-1.2716063843786242e-14 -1.980431117289339e-07 -3.955074418244728e-07" magmom=4.045770993806715e-15 pbc="T T T"
+Na       6.32748148       7.75000000       7.75000000      -1.00000000       0.00000019
+Na       9.17251852       7.75000000       7.75000000       1.00000000      -0.00000019
+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=-1.1058608775701928 free_energy=-1.1058608775701928 dipole="-1.2017125861551748e-14 -1.9166836371636884e-07 -3.7788832861007964e-07" magmom=-7.814119953139253e-15 pbc="T T T"
+Na       6.43411111       7.75000000       7.75000000       1.00000000      -0.00007983
+Na       9.06588889       7.75000000       7.75000000      -1.00000000       0.00007983
+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=-0.8981644564147473 free_energy=-0.8981644564147473 dipole="-6.944999248623826e-14 -1.5832228521848752e-07 -2.902502489726918e-07" magmom=4.1056000617872964e-15 pbc="T T T"
+Na       6.54074074       7.75000000       7.75000000      -1.00000000      -0.00008731
+Na       8.95925926       7.75000000       7.75000000       1.00000000       0.00008731
+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=-0.5511232983961727 free_energy=-0.5511232983961727 dipole="7.964057874054144e-14 -1.4274673955777734e-07 -2.8746419077603704e-07" magmom=3.276694551925959e-15 pbc="T T T"
+Na       6.64737037       7.75000000       7.75000000      -1.00000000      -0.00000094
+Na       8.85262963       7.75000000       7.75000000       1.00000000       0.00000094
+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=-0.003115889856241438 free_energy=-0.003115889856241438 dipole="-2.854608150879808e-14 -1.2426868917210494e-07 -2.447968306688891e-07" magmom=-2.039435518727498e-15 pbc="T T T"
+Na       6.75400000       7.75000000       7.75000000      -1.00000000      -0.00000003
+Na       8.74600000       7.75000000       7.75000000       1.00000000       0.00000003

mlip_arena/tasks/diatomics/gpaw/NeNe_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,84 @@

+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"
+Ne       2.44900000       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       7.34700000       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.030234546986299154 free_energy=0.030234546986299154 dipole="2.8583462641727775e-15 -1.4451692243570459e-08 -2.9538843195607496e-08" magmom=-2.0753461721400214e-14 pbc="T T T"
+Ne       2.55767500       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       7.23832500       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.03009136946091813 free_energy=0.03009136946091813 dipole="-1.6490279492940346e-15 -1.55081581509453e-08 -3.3060282128115444e-08" magmom=8.403060825285662e-16 pbc="T T T"
+Ne       2.66635000       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       7.12965000       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.029820475404359236 free_energy=0.029820475404359236 dipole="-2.28086141378492e-15 -1.656925361164623e-08 -3.391501827346352e-08" magmom=2.9321390770957357e-15 pbc="T T T"
+Ne       2.77502500       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       7.02097500       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.029348191776849924 free_energy=0.029348191776849924 dipole="-3.904005524424632e-15 -1.6704502213664147e-08 -3.4357546493963995e-08" magmom=-5.086405784573109e-16 pbc="T T T"
+Ne       2.88370000       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       6.91230000       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.028613368761458105 free_energy=0.028613368761458105 dipole="6.906889021025153e-16 -1.58682693770309e-08 -3.328936644257101e-08" magmom=1.0185764527471015e-14 pbc="T T T"
+Ne       2.99237500       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       6.80362500       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.02759633879214286 free_energy=0.02759633879214286 dipole="-1.4997312726017633e-14 -1.6452013439260988e-08 -3.380460276609733e-08" magmom=2.48050050155382e-15 pbc="T T T"
+Ne       3.10105000       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       6.69495000       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.02634948688332858 free_energy=0.02634948688332858 dipole="-1.9247124857285178e-15 -1.6620591742537347e-08 -3.431962162333793e-08" magmom=-7.57719576229632e-15 pbc="T T T"
+Ne       3.20972500       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       6.58627500       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.025211245529546494 free_energy=0.025211245529546494 dipole="-1.154725417021455e-14 -1.577671094668213e-08 -3.301614758741421e-08" magmom=-1.2633966382527404e-14 pbc="T T T"
+Ne       3.31840000       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       6.47760000       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.02558707025924221 free_energy=0.02558707025924221 dipole="-1.0925786346418247e-14 -1.6595723945531593e-08 -3.387926154124318e-08" magmom=-7.54291671732983e-15 pbc="T T T"
+Ne       3.42707500       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       6.36892500       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.031562249695611985 free_energy=0.031562249695611985 dipole="-9.65653570166258e-15 -1.715383267320022e-08 -3.5102358956588494e-08" magmom=5.171089588422572e-15 pbc="T T T"
+Ne       3.53575000       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       6.26025000       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.05352196600015761 free_energy=0.05352196600015761 dipole="-2.5012994440604773e-15 -1.5461839580434735e-08 -3.133621628409827e-08" magmom=7.195435700407322e-15 pbc="T T T"
+Ne       3.64442500       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       6.15157500       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.1188853876094523 free_energy=0.1188853876094523 dipole="1.0957696109148567e-15 -1.6031897613669005e-08 -3.283177227165176e-08" magmom=3.3325544862098595e-15 pbc="T T T"
+Ne       3.75310000       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       6.04290000       4.89800000       4.89800000       0.00000000       0.00000000
+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=0.29979680495168604 free_energy=0.29979680495168604 dipole="-2.9741959879190007e-15 -1.6271537636091065e-08 -3.3351471088907576e-08" magmom=-1.288151025383248e-14 pbc="T T T"
+Ne       3.86177500       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       5.93422500       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=0.7889082691041697 free_energy=0.7889082691041697 dipole="1.953323352822667e-15 -1.6914936184254524e-08 -3.394698334634254e-08" magmom=3.907009301899859e-15 pbc="T T T"
+Ne       3.97045000       4.89800000       4.89800000       0.00000000       0.00000000
+Ne       5.82555000       4.89800000       4.89800000       0.00000000       0.00000000
+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=2.1014392395927435 free_energy=2.1014392395927435 dipole="-1.8036774337389986e-15 -1.6224209046307705e-08 -3.262085863373318e-08" magmom=-7.709778851517273e-16 pbc="T T T"
+Ne       4.07912500       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       5.71687500       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=5.598390940720803 free_energy=5.598390940720803 dipole="-2.6497745806573637e-15 -1.6511863289757463e-08 -3.429553512006688e-08" magmom=-6.446808507401799e-15 pbc="T T T"
+Ne       4.18780000       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       5.60820000       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=14.453971957008317 free_energy=14.453971957008317 dipole="-3.5156003044722644e-15 -3.037161940525803e-08 -6.150820583807053e-08" magmom=-1.441596161217393e-14 pbc="T T T"
+Ne       4.29647500       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       5.49952500       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=37.12906153998181 free_energy=37.12906153998181 dipole="-1.6139776096803523e-15 -1.128341480287291e-06 -2.2562037724615354e-06" magmom=-2.013551177521284e-15 pbc="T T T"
+Ne       4.40515000       4.89800000       4.89800000      -0.00000000      -0.00000000
+Ne       5.39085000       4.89800000       4.89800000      -0.00000000      -0.00000000
+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=76.62202032795595 free_energy=76.62202032795595 dipole="1.208380867065177e-15 -1.938748218757177e-05 -3.877422854288839e-05" magmom=6.532101248790667e-15 pbc="T T T"
+Ne       4.49200000       4.89800000       4.89800000       0.00000000       0.00324363
+Ne       5.30400000       4.89800000       4.89800000       0.00000000       0.00324363
+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=114.642765484865 free_energy=114.642765484865 dipole="7.858714966395102e-16 -1.8910460513391476e-05 -3.778268376291892e-05" magmom=1.1561235706302776e-14 pbc="T T T"
+Ne       4.55000000       4.89800000       4.89800000      -0.00000000      -0.00001912
+Ne       5.24600000       4.89800000       4.89800000      -0.00000000      -0.00001912

mlip_arena/tasks/diatomics/gpaw/OO_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,76 @@

+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"
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+O        6.97500000       4.65000000       4.65000000      -4.00000000      -1.11313985
+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=-4.1919324656477635 free_energy=-4.1919324656477635 dipole="1.8394559327608596e-14 -9.729319871785513e-08 -3.4990407647571957e-06" magmom=-6.0857459776857904e-15 pbc="T T T"
+O        2.43216667       4.65000000       4.65000000       1.11336163       1.11346706
+O        6.86783333       4.65000000       4.65000000      -1.11336163      -1.11346706
+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=-4.192306478900864 free_energy=-4.192306478900864 dipole="-2.6176639957520734e-14 -1.1395213470095605e-07 -2.158778930545328e-06" magmom=-6.602870736103395e-16 pbc="T T T"
+O        2.53933333       4.65000000       4.65000000       1.11344316       1.11344232
+O        6.76066667       4.65000000       4.65000000      -1.11344316      -1.11344232
+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=-4.193106424472508 free_energy=-4.193106424472508 dipole="-1.79880896243432e-14 -1.1891485359820349e-07 -1.0791132266300896e-07" magmom=-2.4072304297223992e-15 pbc="T T T"
+O        2.64650000       4.65000000       4.65000000       1.11333599       1.11340753
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+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=-4.19453635171084 free_energy=-4.19453635171084 dipole="8.463565224764978e-15 -8.265974502978243e-08 -4.0534046304547396e-07" magmom=-2.7042277763015406e-15 pbc="T T T"
+O        2.75366667       4.65000000       4.65000000       1.11312053       1.11316797
+O        6.54633333       4.65000000       4.65000000      -1.11312053      -1.11316797
+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=-4.197150847922159 free_energy=-4.197150847922159 dipole="-1.512271679974992e-14 -4.290941143692068e-08 -6.969238152821589e-07" magmom=8.611635504240427e-15 pbc="T T T"
+O        2.86083333       4.65000000       4.65000000       1.11268277       1.11265010
+O        6.43916667       4.65000000       4.65000000      -1.11268277      -1.11265010
+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=-4.201846832361443 free_energy=-4.201846832361443 dipole="2.089732756465084e-14 -1.1997761473262817e-07 -7.383234101795234e-07" magmom=-4.776217832082541e-15 pbc="T T T"
+O        2.96800000       4.65000000       4.65000000       1.11180586       1.11184150
+O        6.33200000       4.65000000       4.65000000      -1.11180586      -1.11184150
+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=-4.210422906008035 free_energy=-4.210422906008035 dipole="9.658371738338094e-15 -7.88848442256856e-08 -6.336018646351155e-07" magmom=-1.0320405055216911e-14 pbc="T T T"
+O        3.07516667       4.65000000       4.65000000       1.10999896       1.11006185
+O        6.22483333       4.65000000       4.65000000      -1.10999896      -1.11006185
+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=-4.226409969446736 free_energy=-4.226409969446736 dipole="1.6564510351839193e-14 -1.2198580322291892e-07 -6.947823098383507e-07" magmom=4.590051696341012e-15 pbc="T T T"
+O        3.18233333       4.65000000       4.65000000       1.10624138       1.10619269
+O        6.11766667       4.65000000       4.65000000      -1.10624138      -1.10619269
+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=-4.2576176019653165 free_energy=-4.2576176019653165 dipole="1.864216296215935e-15 -1.0426949040402757e-07 -6.829697827422912e-07" magmom=-6.032854534863082e-15 pbc="T T T"
+O        3.28950000       4.65000000       4.65000000       1.09830449       1.09843876
+O        6.01050000       4.65000000       4.65000000      -1.09830449      -1.09843876
+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=-4.321056017298586 free_energy=-4.321056017298586 dipole="-1.3672037505716451e-14 -8.372114145256369e-08 -6.873861842714499e-07" magmom=9.02253499075841e-15 pbc="T T T"
+O        3.39666667       4.65000000       4.65000000       1.08113508       1.08096944
+O        5.90333333       4.65000000       4.65000000      -1.08113508      -1.08096944
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+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"
+O        3.50383333       4.65000000       4.65000000       1.04259153       1.04250861
+O        5.79616667       4.65000000       4.65000000      -1.04259153      -1.04250861
+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=-4.741130423626738 free_energy=-4.741130423626738 dipole="-7.180729925269118e-14 -5.857931732211695e-08 -4.974172404623529e-07" magmom=7.284426969496724e-15 pbc="T T T"
+O        3.61100000       4.65000000       4.65000000       0.95411089       0.95373081
+O        5.68900000       4.65000000       4.65000000      -0.95411089      -0.95373081
+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=-5.346019328319014 free_energy=-5.346019328319014 dipole="-2.0367266505411435e-10 -8.404763489741507e-08 -5.786029717504297e-07" magmom=-4.448630417139653e-16 pbc="T T T"
+O        3.71816667       4.65000000       4.65000000       0.76117366       0.76098111
+O        5.58183333       4.65000000       4.65000000      -0.76117366      -0.76098111
+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=-7.644209092778335 free_energy=-7.644209092778335 dipole="-0.00022685632833940227 -1.5984577076475365e-07 -3.243492907529296e-07" magmom=-2.000001532226323 pbc="T T T"
+O        3.82533333       4.65000000       4.65000000      -0.00294856      -0.61942157
+O        5.47466667       4.65000000       4.65000000       0.00294049      -0.61851003
+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=-9.398871268311531 free_energy=-9.398871268311531 dipole="-1.808747319838028e-14 -1.962686069650163e-07 -3.996965383942162e-07" magmom=-1.9999903995614954 pbc="T T T"
+O        3.93250000       4.65000000       4.65000000      -0.62625485      -0.62609573
+O        5.36750000       4.65000000       4.65000000      -0.62595931      -0.62609573
+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=-10.445829481435247 free_energy=-10.445829481435247 dipole="-4.136753058569255e-15 -1.207098116541677e-07 -2.4591154226482225e-07" magmom=-1.9999587628240216 pbc="T T T"
+O        4.03966667       4.65000000       4.65000000      -0.62461449      -0.62445767
+O        5.26033333       4.65000000       4.65000000      -0.62461449      -0.62445767
+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=-7.622610484309528 free_energy=-7.622610484309528 dipole="3.431415548217376e-15 -1.7072633086442033e-07 -3.4203105163633424e-07" magmom=-2.000003524087561 pbc="T T T"
+O        4.14683333       4.65000000       4.65000000      -0.59519079      -0.59511696
+O        5.15316667       4.65000000       4.65000000      -0.59519079      -0.59511696
+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=11.839851454597081 free_energy=11.839851454597081 dipole="-6.3440339181589895e-15 -2.751985315072893e-07 -5.452583991000502e-07" magmom=-2.000000013975675 pbc="T T T"
+O        4.25400000       4.65000000       4.65000000      -0.49455275      -0.49454997
+O        5.04600000       4.65000000       4.65000000      -0.49455275      -0.49454997

mlip_arena/tasks/diatomics/gpaw/PP_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,92 @@

+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"
+P        2.94500000       5.89000000       5.89000000       3.00000000       1.01888790
+P        8.83500000       5.89000000       5.89000000      -3.00000000      -1.01888790
+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=-3.7511695163773577 free_energy=-3.7511695163773577 dipole="-4.189396544915528e-15 1.612695177841613e-08 3.018966066660254e-08" magmom=-6.2993032997843205e-15 pbc="T T T"
+P        3.04968182       5.89000000       5.89000000       3.00000000       1.01828032
+P        8.73031818       5.89000000       5.89000000      -3.00000000      -1.01828032
+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=-3.752475248442766 free_energy=-3.752475248442766 dipole="-8.13904827632461e-16 1.4056836559873333e-08 2.9104114739443474e-08" magmom=1.727134205107499e-15 pbc="T T T"
+P        3.15436364       5.89000000       5.89000000       3.00000000       1.01812524
+P        8.62563636       5.89000000       5.89000000      -3.00000000      -1.01812524
+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=-3.7549470500325035 free_energy=-3.7549470500325035 dipole="-9.806142200188164e-15 2.319675061225193e-08 4.2787948661183254e-08" magmom=-3.885132848006923e-16 pbc="T T T"
+P        3.25904545       5.89000000       5.89000000       3.00000000       1.01777604
+P        8.52095455       5.89000000       5.89000000      -3.00000000      -1.01777604
+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=-3.759073889111178 free_energy=-3.759073889111178 dipole="1.0016136823864544e-14 1.9143550605313413e-08 3.4447382991972964e-08" magmom=9.670474445339677e-16 pbc="T T T"
+P        3.36372727       5.89000000       5.89000000       3.00000000       1.01715893
+P        8.41627273       5.89000000       5.89000000      -3.00000000      -1.01715893
+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=-3.765751892270185 free_energy=-3.765751892270185 dipole="2.0256508817469707e-15 1.521806822011068e-08 3.2590694228923345e-08" magmom=2.912601886106948e-15 pbc="T T T"
+P        3.46840909       5.89000000       5.89000000       3.00000000       1.01610271
+P        8.31159091       5.89000000       5.89000000      -3.00000000      -1.01610271
+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=-3.7764122983284216 free_energy=-3.7764122983284216 dipole="6.127296022463829e-15 1.58694994783102e-08 2.9661609233497353e-08" magmom=-4.50696344300184e-15 pbc="T T T"
+P        3.57309091       5.89000000       5.89000000       3.00000000       1.01435255
+P        8.20690909       5.89000000       5.89000000      -3.00000000      -1.01435255
+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=-3.7934153988817116 free_energy=-3.7934153988817116 dipole="2.5490216673279078e-14 1.71340792459985e-08 3.807844745117149e-08" magmom=-1.7035954631320432e-15 pbc="T T T"
+P        3.67777273       5.89000000       5.89000000       3.00000000       1.01142909
+P        8.10222727       5.89000000       5.89000000      -3.00000000      -1.01142909
+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=-3.8206748219869504 free_energy=-3.8206748219869504 dipole="1.8629083862132937e-15 1.1382669493237116e-08 2.2790886461278846e-08" magmom=-2.3953626892310955e-15 pbc="T T T"
+P        3.78245455       5.89000000       5.89000000       3.00000000       1.00644501
+P        7.99754545       5.89000000       5.89000000      -3.00000000      -1.00644501
+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=-3.864546690807781 free_energy=-3.864546690807781 dipole="1.8601132497117224e-14 2.9485693369660284e-08 5.80853325446921e-08" magmom=7.280475838291958e-15 pbc="T T T"
+P        3.88713636       5.89000000       5.89000000       3.00000000       0.99820661
+P        7.89286364       5.89000000       5.89000000      -3.00000000      -0.99820661
+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=-3.935311959530152 free_energy=-3.935311959530152 dipole="2.271715855491507e-14 2.5381682635113953e-08 4.5895756973474556e-08" magmom=-1.2125233833395186e-15 pbc="T T T"
+P        3.99181818       5.89000000       5.89000000       3.00000000       0.98405571
+P        7.78818182       5.89000000       5.89000000      -3.00000000      -0.98405571
+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=-4.0492868280493175 free_energy=-4.0492868280493175 dipole="3.163251064421296e-14 1.6099918353518044e-08 3.027144251158278e-08" magmom=-2.600009557253298e-15 pbc="T T T"
+P        4.09650000       5.89000000       5.89000000       3.00000000       0.96041183
+P        7.68350000       5.89000000       5.89000000      -3.00000000      -0.96041183
+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=-4.231285306733379 free_energy=-4.231285306733379 dipole="7.182868833362627e-15 1.826415297999849e-08 3.797964408823233e-08" magmom=-2.5257466246735306e-15 pbc="T T T"
+P        4.20118182       5.89000000       5.89000000       3.00000000       0.92107227
+P        7.57881818       5.89000000       5.89000000      -3.00000000      -0.92107227
+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=-4.515307586033032 free_energy=-4.515307586033032 dipole="7.477179811848178e-15 6.753323209504142e-09 5.360717513484452e-09" magmom=1.8769651886461166e-15 pbc="T T T"
+P        4.30586364       5.89000000       5.89000000       3.00000000       0.85908888
+P        7.47413636       5.89000000       5.89000000      -3.00000000      -0.85908888
+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=-4.936892848186423 free_energy=-4.936892848186423 dipole="2.7210063951767643e-15 3.033494826934712e-08 5.476169350961987e-08" magmom=-6.444065314022237e-16 pbc="T T T"
+P        4.41054545       5.89000000       5.89000000       3.00000000       0.77503545
+P        7.36945455       5.89000000       5.89000000      -3.00000000      -0.77503545
+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=-5.520674265778984 free_energy=-5.520674265778984 dipole="-2.6289502055980765e-14 7.282451495092064e-09 1.2844244461671724e-08" magmom=9.103185398002135e-16 pbc="T T T"
+P        4.51522727       5.89000000       5.89000000       3.00000000       0.67724705
+P        7.26477273       5.89000000       5.89000000      -3.00000000      -0.67724705
+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=-6.29116763192551 free_energy=-6.29116763192551 dipole="-1.3637689944859964e-14 3.661187213383771e-08 6.644639081520651e-08" magmom=9.725874880556826e-16 pbc="T T T"
+P        4.61990909       5.89000000       5.89000000       3.00000000       0.54527363
+P        7.16009091       5.89000000       5.89000000      -3.00000000      -0.54527363
+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=-7.287338807964707 free_energy=-7.287338807964707 dipole="3.449295185181155e-12 -2.352393563530346e-09 -3.5908428805297955e-09" magmom=-1.6823329411010354e-15 pbc="T T T"
+P        4.72459091       5.89000000       5.89000000       3.00000000       0.26449405
+P        7.05540909       5.89000000       5.89000000      -3.00000000      -0.26449405
+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=-8.399582295548193 free_energy=-8.399582295548193 dipole="2.5972506617802825e-09 2.2831302468241145e-08 4.2123112432994457e-08" magmom=2.8628062776819286e-15 pbc="T T T"
+P        4.82927273       5.89000000       5.89000000       3.00000000       0.00040548
+P        6.95072727       5.89000000       5.89000000      -3.00000000      -0.00040548
+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=-8.982805051646071 free_energy=-8.982805051646071 dipole="7.50165803334959e-09 1.3275130837145072e-08 2.711973255403041e-08" magmom=-1.208901463066769e-14 pbc="T T T"
+P        4.93395455       5.89000000       5.89000000       3.00000000       0.00000918
+P        6.84604545       5.89000000       5.89000000      -3.00000000      -0.00000918
+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=-7.98663219124438 free_energy=-7.98663219124438 dipole="-1.420514990613775e-11 1.8503422051127053e-08 3.845342228794772e-08" magmom=-6.189389250985954e-15 pbc="T T T"
+P        5.03863636       5.89000000       5.89000000       3.00000000       0.00000112
+P        6.74136364       5.89000000       5.89000000      -3.00000000      -0.00000112
+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=-3.085547851817814 free_energy=-3.085547851817814 dipole="-3.4326567656478994e-12 1.4788947650415842e-08 2.852141259715338e-08" magmom=-2.33393412206431e-15 pbc="T T T"
+P        5.14331818       5.89000000       5.89000000       3.00000000      -0.00009510
+P        6.63668182       5.89000000       5.89000000      -3.00000000       0.00009510
+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=10.698423645877986 free_energy=10.698423645877986 dipole="-2.7805435126918874e-13 -6.5780654993391675e-09 -1.1999713999485978e-08" magmom=1.9219733892856195e-16 pbc="T T T"
+P        5.24800000       5.89000000       5.89000000       3.00000000      -0.00000060
+P        6.53200000       5.89000000       5.89000000      -3.00000000       0.00000060

mlip_arena/tasks/diatomics/gpaw/SS_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,48 @@

+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"
+S        2.92950000       5.85900000       5.85900000       4.00000000       0.98460801
+S        8.78850000       5.85900000       5.85900000      -4.00000000      -0.98460801
+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=-2.0873004378967823 free_energy=-2.0873004378967823 dipole="-9.265759726952437e-15 -5.861219072993302e-10 -2.4270183161173243e-09" magmom=-5.118065925214059e-16 pbc="T T T"
+S        3.03900000       5.85900000       5.85900000       4.00000000       0.98470341
+S        8.67900000       5.85900000       5.85900000      -4.00000000      -0.98470341
+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=-2.0873039128830264 free_energy=-2.0873039128830264 dipole="-2.3262370036361107e-14 -1.695331198687633e-09 -1.5473426685476878e-09" magmom=2.7755400141399548e-15 pbc="T T T"
+S        3.14850000       5.85900000       5.85900000       4.00000000       0.98466501
+S        8.56950000       5.85900000       5.85900000      -4.00000000      -0.98466501
+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=-2.0872079511392103 free_energy=-2.0872079511392103 dipole="-1.1660718732856985e-14 -1.4246496797557063e-09 -9.064531573878399e-09" magmom=-2.2736418441422606e-15 pbc="T T T"
+S        3.25800000       5.85900000       5.85900000       4.00000000       0.98461223
+S        8.46000000       5.85900000       5.85900000      -4.00000000      -0.98461223
+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=-2.0868174528185217 free_energy=-2.0868174528185217 dipole="3.601590511779067e-15 3.24948123524082e-11 -4.295245498365348e-09" magmom=-7.030891416643195e-15 pbc="T T T"
+S        3.36750000       5.85900000       5.85900000       4.00000000       0.98452267
+S        8.35050000       5.85900000       5.85900000      -4.00000000      -0.98452267
+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=-2.0857660318344036 free_energy=-2.0857660318344036 dipole="8.779223918210726e-16 -6.706757854227777e-10 -1.692595096834995e-09" magmom=7.872026899209547e-15 pbc="T T T"
+S        3.47700000       5.85900000       5.85900000       4.00000000       0.98437680
+S        8.24100000       5.85900000       5.85900000      -4.00000000      -0.98437680
+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=-2.0833808819930013 free_energy=-2.0833808819930013 dipole="-6.939326998027162e-15 -4.145936816421801e-09 -9.75569971447397e-09" magmom=8.055589712461752e-15 pbc="T T T"
+S        3.58650000       5.85900000       5.85900000       4.00000000       0.98413771
+S        8.13150000       5.85900000       5.85900000      -4.00000000      -0.98413771
+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=-2.0784259230376696 free_energy=-2.0784259230376696 dipole="-1.0879174333784644e-14 -1.7765076754393127e-09 -2.8513608903078406e-09" magmom=4.634767189043014e-15 pbc="T T T"
+S        3.69600000       5.85900000       5.85900000       4.00000000       0.98373981
+S        8.02200000       5.85900000       5.85900000      -4.00000000      -0.98373981
+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=-2.068648285657227 free_energy=-2.068648285657227 dipole="-1.7705273000473717e-14 1.3790128778378218e-09 4.389762515614497e-11" magmom=-1.96340865252513e-15 pbc="T T T"
+S        3.80550000       5.85900000       5.85900000       4.00000000       0.98306372
+S        7.91250000       5.85900000       5.85900000      -4.00000000      -0.98306372
+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=-2.050014708756652 free_energy=-2.050014708756652 dipole="9.012541181152722e-15 2.434820670633553e-09 7.070805079279856e-09" magmom=-4.080589440198277e-15 pbc="T T T"
+S        3.91500000       5.85900000       5.85900000       4.00000000       0.98188789
+S        7.80300000       5.85900000       5.85900000      -4.00000000      -0.98188789
+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=-2.0153841956318495 free_energy=-2.0153841956318495 dipole="6.787064109410409e-14 2.032182841447089e-08 6.562833022559638e-08" magmom=-8.16976224765123e-15 pbc="T T T"
+S        4.02450000       5.85900000       5.85900000       4.00000000       0.97979385
+S        7.69350000       5.85900000       5.85900000      -4.00000000      -0.97979385
+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=-1.9524021673265366 free_energy=-1.9524021673265366 dipole="8.648728149746012e-08 3.7151671782460395e-06 1.1011625089236083e-05" magmom=-8.507052887892137e-15 pbc="T T T"
+S        4.13400000       5.85900000       5.85900000       4.00000000       0.97588439
+S        7.58400000       5.85900000       5.85900000      -4.00000000      -0.97588437

mlip_arena/tasks/diatomics/gpaw/SiSi_AFM/traj.extxyz ADDED Viewed

	@@ -0,0 +1,64 @@

+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"
+Si       3.39450000       6.78900000       6.78900000       2.00000000       0.55669290
+Si      10.18350000       6.78900000       6.78900000      -2.00000000      -0.55669290
+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=-1.7094093695510166 free_energy=-1.7094093695510166 dipole="1.1772107981614493e-11 -1.056376414117655e-08 -2.5695513015049205e-08" magmom=1.0218341442031577e-15 pbc="T T T"
+Si       3.49944231       6.78900000       6.78900000       2.00000000       0.55662800
+Si      10.07855769       6.78900000       6.78900000      -2.00000000      -0.55662800
+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=-1.7101536657873684 free_energy=-1.7101536657873684 dipole="-2.0011709245378968e-13 -6.618400890398779e-09 -1.4105159656262766e-08" magmom=-1.6916064670734495e-14 pbc="T T T"
+Si       3.60438462       6.78900000       6.78900000       2.00000000       0.55649823
+Si       9.97361538       6.78900000       6.78900000      -2.00000000      -0.55649823
+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=-1.7115166600157101 free_energy=-1.7115166600157101 dipole="-8.297909628580416e-12 -1.5193609275264236e-08 -1.2568813926156004e-08" magmom=-2.6296711387410693e-14 pbc="T T T"
+Si       3.70932692       6.78900000       6.78900000       2.00000000       0.55625794
+Si       9.86867308       6.78900000       6.78900000      -2.00000000      -0.55625794
+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=-1.71375169010322 free_energy=-1.71375169010322 dipole="7.084847016001823e-12 -1.0682046126322213e-08 -1.2183403121064485e-08" magmom=-1.0432073307614289e-14 pbc="T T T"
+Si       3.81426923       6.78900000       6.78900000       2.00000000       0.55586815
+Si       9.76373077       6.78900000       6.78900000      -2.00000000      -0.55586815
+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=-1.7172215613152344 free_energy=-1.7172215613152344 dipole="-2.551302308573895e-11 1.1214383351390655e-09 -1.3384983615783883e-08" magmom=-6.840925835744929e-14 pbc="T T T"
+Si       3.91921154       6.78900000       6.78900000       2.00000000       0.55523021
+Si       9.65878846       6.78900000       6.78900000      -2.00000000      -0.55523021
+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=-1.7224963151153179 free_energy=-1.7224963151153179 dipole="-4.676633503161913e-11 3.1569481301932253e-09 -8.499307414884918e-09" magmom=1.127377631336043e-14 pbc="T T T"
+Si       4.02415385       6.78900000       6.78900000       2.00000000       0.55425787
+Si       9.55384615       6.78900000       6.78900000      -2.00000000      -0.55425787
+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=-1.7304583508253133 free_energy=-1.7304583508253133 dipole="-8.4092748914159e-11 -3.645011689319483e-09 -2.0534042753855118e-08" magmom=-1.3024207391921305e-13 pbc="T T T"
+Si       4.12909615       6.78900000       6.78900000       2.00000000       0.55263680
+Si       9.44890385       6.78900000       6.78900000      -2.00000000      -0.55263680
+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=-1.742423742017008 free_energy=-1.742423742017008 dipole="-3.883293353567822e-11 2.246234512962933e-10 -1.739384714142906e-08" magmom=1.9231737993073864e-13 pbc="T T T"
+Si       4.23403846       6.78900000       6.78900000       2.00000000       0.55034297
+Si       9.34396154       6.78900000       6.78900000      -2.00000000      -0.55034298
+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=-1.7603592147025273 free_energy=-1.7603592147025273 dipole="-4.245317524869423e-12 -3.022088099935956e-09 -2.80669078156615e-08" magmom=-7.317309590352804e-13 pbc="T T T"
+Si       4.33898077       6.78900000       6.78900000       2.00000000       0.54656342
+Si       9.23901923       6.78900000       6.78900000      -2.00000000      -0.54656342
+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=-1.7872400994441506 free_energy=-1.7872400994441506 dipole="5.957031813974441e-11 -2.0462433489309104e-09 -2.4514341924463806e-08" magmom=5.705938983433912e-13 pbc="T T T"
+Si       4.44392308       6.78900000       6.78900000       2.00000000       0.54081852
+Si       9.13407692       6.78900000       6.78900000      -2.00000000      -0.54081852
+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=-1.8274636491912777 free_energy=-1.8274636491912777 dipole="-1.5036002396599111e-10 -4.956055534654771e-09 -3.148446391413525e-08" magmom=1.0972997514940514e-12 pbc="T T T"
+Si       4.54886538       6.78900000       6.78900000       2.00000000       0.53187429
+Si       9.02913462       6.78900000       6.78900000      -2.00000000      -0.53187429
+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=-1.8875278441996397 free_energy=-1.8875278441996397 dipole="-8.94501785112049e-10 -5.543390461817189e-10 -2.2660080556368435e-08" magmom=1.0507832054262777e-12 pbc="T T T"
+Si       4.65380769       6.78900000       6.78900000       2.00000000       0.51789908
+Si       8.92419231       6.78900000       6.78900000      -2.00000000      -0.51789908
+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=-1.9768247441256692 free_energy=-1.9768247441256692 dipole="-4.613350074895291e-09 -7.622474454000254e-09 -2.3609633898531773e-08" magmom=5.4668240376045194e-14 pbc="T T T"
+Si       4.75875000       6.78900000       6.78900000       2.00000000       0.49594377
+Si       8.81925000       6.78900000       6.78900000      -2.00000000      -0.49594377
+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=-2.1083083806419087 free_energy=-2.1083083806419087 dipole="-3.794338705556671e-07 1.87659556817402e-08 -5.535587734071114e-08" magmom=-3.488002337797843e-13 pbc="T T T"
+Si       4.86369231       6.78900000       6.78900000       2.00000000       0.46107777
+Si       8.71430769       6.78900000       6.78900000      -2.00000000      -0.46107753
+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=-2.29727654834893 free_energy=-2.29727654834893 dipole="-4.987523004589227e-07 -2.6959496732403502e-06 3.4038488756166403e-07" magmom=6.119018896352277e-10 pbc="T T T"
+Si       4.96863462       6.78900000       6.78900000       2.00000000       0.40921037
+Si       8.60936538       6.78900000       6.78900000      -2.00000000      -0.40920434

serve/app.py DELETED Viewed

@@ -1,64 +0,0 @@
-import streamlit as st
-# Assuming you have similar modules as in the example
-# For demonstration, these functions will be defined here directly
-def home_page():
-    st.title("Home Page")
-    st.write("Welcome to the Home Page!")
-def analytics_page():
-    st.title("Analytics Page")
-    st.write("Analytics details go here.")
-def settings_page():
-    st.title("Settings Page")
-    st.write("Settings details go here.")
-# Mimicking the page_group utility from the example
-class PageGroup:
-    def __init__(self, key):
-        self.key = key
-        self.pages = {}
-        self.default_page = None
-    def item(self, title, func, default=False):
-        self.pages[title] = func
-        if default:
-            self.default_page = title
-    def show(self):
-        # Use session state to remember the current page
-        if 'current_page' not in st.session_state or st.session_state.current_page not in self.pages:
-            st.session_state.current_page = self.default_page
-        # Display the current page function
-        self.pages[st.session_state.current_page]()
-def main():
-    page = PageGroup("p")
-    with st.sidebar:
-        st.title("Navigation")
-        with st.expander("Pages", True):
-            for title, func in [("Home", home_page), ("Analytics", analytics_page), ("Settings", settings_page)]:
-                if st.button(title):
-                    st.session_state.current_page = title
-    page.item("Home", home_page, default=True)
-    page.item("Analytics", analytics_page)
-    page.item("Settings", settings_page)
-    page.show()
-if __name__ == "__main__":
-    # st.set_page_config(page_title="My Streamlit App", page_icon="📊", layout="wide")
-    st.set_page_config(
-        layout="wide",
-        page_title="MLIP Arena",
-        page_icon=":shark:",
-        # initial_sidebar_state="expanded",
-        menu_items=None
-    )
-    main()

serve/reports/alerts.py ADDED Viewed

	@@ -0,0 +1,4 @@


1	+ import streamlit as st
2	+
3	+
4	+ st.markdown("# Alerts")

serve/reports/bugs.py ADDED Viewed

	@@ -0,0 +1,4 @@


1	+ import streamlit as st
2	+
3	+
4	+ st.markdown("# Bugs")

serve/reports/dashboard.py ADDED Viewed

	@@ -0,0 +1,23 @@

+import numpy as np
+import plotly.figure_factory as ff
+import streamlit as st
+st.markdown("# Dashboard")
+# Add histogram data
+x1 = np.random.randn(200) - 2
+x2 = np.random.randn(200)
+x3 = np.random.randn(200) + 2
+# Group data together
+hist_data = [x1, x2, x3]
+group_labels = ["Group 1", "Group 2", "Group 3"]
+# Create distplot with custom bin_size
+fig = ff.create_distplot(
+    hist_data, group_labels, bin_size=[.1, .25, .5]
+)
+# Plot!
+st.plotly_chart(fig, use_container_width=True)

serve/tools/history.py ADDED Viewed

	@@ -0,0 +1,28 @@

+import plotly.express as px
+import streamlit as st
+st.markdown("# History")
+df = px.data.gapminder()
+fig = px.scatter(
+    df.query("year==2007"),
+    x="gdpPercap",
+    y="lifeExp",
+    size="pop",
+    color="continent",
+    hover_name="country",
+    log_x=True,
+    size_max=60,
+)
+tab1, tab2 = st.tabs(["Streamlit theme (default)", "Plotly native theme"])
+with tab1:
+    # Use the Streamlit theme.
+    # This is the default. So you can also omit the theme argument.
+    st.plotly_chart(fig, theme="streamlit", use_container_width=True)
+with tab2:
+    # Use the native Plotly theme.
+    st.plotly_chart(fig, theme=None, use_container_width=True)

serve/tools/search.py ADDED Viewed

	@@ -0,0 +1,4 @@


1	+ import streamlit as st
2	+
3	+
4	+ st.markdown("# Search")