gp.xml 81.9 KB
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<GAP_2013_5_30_60_14_20_28_943>
<Potential label="GAP_2013_5_30_60_14_20_28_943" init_args="IP GAP"/>
<GAP_params label="GAP_2013_5_30_60_14_20_28_943" svn_version="11610">
  <GAP_data do_core="F" e0="-9.19483512529700064"/>
  <gpSparse label="GAP_2013_5_30_60_14_20_28_943" n_coordinate="1">
    <gpCoordinates label="GAP_2013_5_30_60_14_20_28_9431" dimensions="1576" signal_variance="1.00000000000000000" signal_mean="0.00000000000000000" sparsified="T" n_permutations="1" covariance_type="2" n_sparseX="100" sparseX_filename="gp.xml.sparseX.GAP_2013_5_30_60_14_20_28_9431">
      <theta>  0.40000000000000000E+01 </theta>
      <descriptor>soap l_max=14 n_max=14 atom_sigma=0.5 zeta=4 cutoff=5.0 cutoff_transition_width=1.0 delta=1.0 f0=0.0 covariance_type=dot_product sparse_method=kmeans n_sparseX=100</descriptor>
      <permutation i="1">1  </permutation>
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      <sparseX i="100" alpha="-31.39563016941585261" sparseCutoff="1.00000000000000000"/>
    </gpCoordinates>
  </gpSparse>
  <command_line><![CDATA[ at_file=teach.xyz descriptor_str={soap l_max=14 n_max=14 atom_sigma=0.5 zeta=4 cutoff=5.0 cutoff_transition_width=1.0 delta=1.0 f0=0.0 covariance_type=dot_product sparse_method=kmeans n_sparseX=100} do_sparse default_sigma={0.001 0.1 0.1} config_type_sigma={slice_sample:0.0001:0.01:0.01} e0=-9.19483512529700 sparse_jitter=1.0e-6 energy_parameter_name=energy force_parameter_name=force virial_parameter_name=virial config_type_parameter_name=config_type gp_file=gp.xml sparseX_separate_file=T rnd_seed=666]]></command_line>
  <XYZ_data>
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    <![CDATA[config_type=slice_sample energy=-1.112699059894089E+01 virial="-2.173033363987340E+00 -0.000000000000000E+00  5.815487283233488E-01 -0.000000000000000E+00 -8.450069889252690E-01 -0.000000000000000E+00  5.815487283233488E-01 -0.000000000000000E+00 -8.762406533705639E-01" Lattice="3.333535977556725E+00  0.000000000000000E+00  0.000000000000000E+00  0.000000000000000E+00  3.180500495732849E+00  0.000000000000000E+00  1.590250242866424E+00  1.590250242866424E+00  1.590250242866424E+00" Properties=species:S:1:pos:R:3:force:R:3:Z:I:1]]>
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    <![CDATA[config_type=slice_sample energy=-1.113328168095495E+01 virial="-2.191716281389271E+00  2.010072565263313E-01  3.761463865110470E-01  2.010072565263313E-01 -8.730663227844153E-01  2.824513167776501E-02  3.761463865110470E-01  2.824513167776501E-02 -8.827530442147667E-01" Lattice="3.333535977556725E+00  0.000000000000000E+00  0.000000000000000E+00 -5.319854411024297E-02  3.180500495732849E+00  0.000000000000000E+00  1.590250242866424E+00  1.590250242866424E+00  1.590250242866424E+00" Properties=species:S:1:pos:R:3:force:R:3:Z:I:1]]>
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    <![CDATA[config_type=slice_sample energy=-1.113962558883100E+01 virial="-1.859270571107249E+00  1.799194702350527E-01  3.865594211471397E-01  1.799194702350527E-01 -1.941859305905259E-02 -1.797554741268757E-01  3.865594211471397E-01 -1.797554741268757E-01 -5.750466013441466E-01" Lattice="3.333535977556725E+00  0.000000000000000E+00  0.000000000000000E+00 -5.319854411024297E-02  3.126899171591486E+00  0.000000000000000E+00  1.590250242866424E+00  1.590250242866424E+00  1.590250242866424E+00" Properties=species:S:1:pos:R:3:force:R:3:Z:I:1]]>
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    <![CDATA[config_type=slice_sample energy=-1.114200270026186E+01 virial="-1.869040802976469E+00  2.148820759446624E-01 -2.984516930620981E-01  2.148820759446624E-01 -2.879040569195766E-02 -2.266840341429049E-01 -2.984516930620981E-01 -2.266840341429049E-01 -5.798752000629104E-01" Lattice="3.333535977556725E+00  0.000000000000000E+00  0.000000000000000E+00 -5.319854411024297E-02  3.126899171591486E+00  0.000000000000000E+00  1.675421929446986E+00  1.590250242866424E+00  1.590250242866424E+00" Properties=species:S:1:pos:R:3:force:R:3:Z:I:1]]>
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    <![CDATA[config_type=slice_sample energy=-1.104762234557484E+01 virial="-4.935840929123051E-01  1.055744583678117E+00 -1.720264040514927E+00  1.055744583678117E+00  6.608312708544548E-01 -8.451818003831882E-01 -1.720264040514927E+00 -8.451818003831882E-01 -2.242820950788863E-01" Lattice="3.222213858955720E+00  0.000000000000000E+00  0.000000000000000E+00 -2.188141169060864E-01  3.126899171591486E+00  0.000000000000000E+00  1.675421929446986E+00  1.607404264191783E+00  1.615669744830394E+00" Properties=species:S:1:pos:R:3:force:R:3:Z:I:1]]>
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