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mlip-arena
File size: 14,340 Bytes 
d7d26c2
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
d9ed521
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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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
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:forces:R:3 energy=-2.5532493443448385 free_energy=-2.5532493443448385 dipole="7.352819717213404e-07 -7.062323292453009e-09 -6.301025008880651e-09" magmom=-4.9589881320518486e-15 pbc="T T T"
Si       5.07357692       6.78900000       6.78900000       2.00000000       0.35118372       1.35621663       0.00000004       0.00000004
Si       8.50442308       6.78900000       6.78900000      -2.00000000      -0.35118407      -1.35622652       0.00000004       0.00000004
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:forces:R:3 energy=-3.188423219416578 free_energy=-3.188423219416578 dipole="-0.00040787073584288067 1.1289027987331761e-06 -4.1191330374468776e-07" magmom=2.757386756668508e-14 pbc="T T T"
Si       5.17851923       6.78900000       6.78900000       2.00000000       0.02066497       2.26566770      -0.00001833      -0.00000254
Si       8.39948077       6.78900000       6.78900000      -2.00000000      -0.02072537      -2.26373507       0.00002194      -0.00001311
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:forces:R:3 energy=-3.683917327329515 free_energy=-3.683917327329515 dipole="-0.00010729599428164871 6.079730339053743e-08 -8.067142876407431e-08" magmom=-1.315858111579632e-08 pbc="T T T"
Si       5.28346154       6.78900000       6.78900000       2.00000000      -0.00160632       2.43573053      -0.00000436       0.00000021
Si       8.29453846       6.78900000       6.78900000      -2.00000000       0.00161219      -2.43752268       0.00000558      -0.00000180
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:forces:R:3 energy=-4.197843597964851 free_energy=-4.197843597964851 dipole="0.00017131138366368795 -1.0613950218331658e-08 -1.5175115513324666e-08" magmom=-1.5961398450537137e-09 pbc="T T T"
Si       5.38840385       6.78900000       6.78900000       2.00000000       0.00002089       2.41743018      -0.00000127       0.00000015
Si       8.18959615       6.78900000       6.78900000      -2.00000000      -0.00002123      -2.41783947       0.00000124      -0.00000018
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:forces:R:3 energy=-4.6740222596332295 free_energy=-4.6740222596332295 dipole="-2.6692989092788546e-05 1.2487156145607518e-09 -7.09709453081909e-09" magmom=1.117780919509961e-09 pbc="T T T"
Si       5.49334615       6.78900000       6.78900000       2.00000000      -0.00000087       2.02293019      -0.00000006      -0.00000001
Si       8.08465385       6.78900000       6.78900000      -2.00000000       0.00000092      -2.02297999       0.00000007      -0.00000002
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:forces:R:3 energy=-4.996413821947155 free_energy=-4.996413821947155 dipole="1.0936788322896686e-06 -4.867689005956423e-09 -2.7750338709558942e-09" magmom=4.576907028376879e-11 pbc="T T T"
Si       5.59828846       6.78900000       6.78900000       2.00000000      -0.00000000       0.86194442      -0.00000000       0.00000004
Si       7.97971154       6.78900000       6.78900000      -2.00000000       0.00000000      -0.86194491       0.00000001       0.00000003
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:forces:R:3 energy=-4.931602182881434 free_energy=-4.931602182881434 dipole="3.7174961826305685e-08 3.621057283674936e-08 3.5829876284998824e-08" magmom=-3.495473263730297e-13 pbc="T T T"
Si       5.70323077       6.78900000       6.78900000       2.00000000       0.00000003      -1.83409458       0.00000017       0.00000025
Si       7.87476923       6.78900000       6.78900000      -2.00000000      -0.00000002       1.83409467       0.00000017       0.00000025
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:forces:R:3 energy=-4.573854449836713 free_energy=-4.573854449836713 dipole="-1.2460613949634714e-07 -0.016267332341179754 -0.00848808973042689" magmom=-4.4104910695841326e-14 pbc="T T T"
Si       5.80817308       6.78900000       6.78900000       2.00000000       0.01405424      -4.29228874       0.00192538       0.00339464
Si       7.76982692       6.78900000       6.78900000      -2.00000000       0.01405424       4.29228861       0.00192528       0.00339462
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:forces:R:3 energy=-2.876166265900186 free_energy=-2.876166265900186 dipole="2.2797855185657538e-10 -0.0002978691035081787 -0.00014992392723568344" magmom=-4.6571019963537285e-06 pbc="T T T"
Si       5.91311538       6.78900000       6.78900000       2.00000000      -0.00012983     -12.93090397      -0.00020118      -0.00007331
Si       7.66488462       6.78900000       6.78900000      -2.00000000      -0.00012983      12.93090396      -0.00020118      -0.00007331
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:forces:R:3 energy=1.4624058641173112 free_energy=1.4624058641173112 dipole="-3.872246998051089e-11 4.580942933692496e-07 2.1507861904836858e-07" magmom=9.142577920530893e-09 pbc="T T T"
Si       6.01805769       6.78900000       6.78900000       2.00000000      -0.00000031     -30.96276185      -0.00000044      -0.00000011
Si       7.55994231       6.78900000       6.78900000      -2.00000000      -0.00000031      30.96276185      -0.00000044      -0.00000011
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:forces:R:3 energy=11.41097421595209 free_energy=11.41097421595209 dipole="1.7453736480191038e-13 1.7129078057442776e-08 7.220828334726962e-09" magmom=-2.009967008321909e-11 pbc="T T T"
Si       6.12300000       6.78900000       6.78900000       2.00000000      -0.00000000     -67.35607511      -0.00000019      -0.00000008
Si       7.45500000       6.78900000       6.78900000      -2.00000000      -0.00000000      67.35607511      -0.00000019      -0.00000008