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potentials/Mo5.2.mgpt.README Normal file
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MGPT multi-ion potentials: Mo5.2 (Mo, version 5.2)
Author: John A. Moriarty
Potential data files: Mo5.2.mgpt.parmin Mo5.2.mgpt.potin
Volume mesh for potential data, with x = (vol/vol0)**(1/3):
x vol/vol0 vol(au) rws(au) dens(g/cc) dens/dens0
1.080 1.260 132.396 3.16176 8.120 0.794
1.070 1.225 128.752 3.13248 8.350 0.816
1.060 1.191 125.176 3.10321 8.589 0.840
1.050 1.158 121.666 3.07393 8.837 0.864
1.040 1.125 118.223 3.04465 9.094 0.889
1.030 1.093 114.846 3.01538 9.361 0.915
1.020 1.061 111.533 2.98610 9.639 0.942
1.010 1.030 108.285 2.95683 9.929 0.971
1.000 1.000 105.100 2.92755 10.229 1.000
0.990 0.970 101.978 2.89828 10.543 1.031
0.980 0.941 98.919 2.86900 10.869 1.062
0.970 0.913 95.922 2.83973 11.208 1.096
0.960 0.885 92.986 2.81045 11.562 1.130
0.950 0.857 90.110 2.78117 11.931 1.166
0.940 0.831 87.294 2.75190 12.316 1.204
0.930 0.804 84.538 2.72262 12.718 1.243
0.920 0.779 81.840 2.69335 13.137 1.284
0.910 0.754 79.200 2.66407 13.575 1.327
0.900 0.729 76.618 2.63480 14.032 1.372
0.890 0.705 74.092 2.60552 14.510 1.419
0.880 0.681 71.623 2.57625 15.011 1.467
0.870 0.659 69.209 2.54697 15.534 1.519
0.860 0.636 66.849 2.51770 16.083 1.572
0.850 0.614 64.545 2.48842 16.657 1.628
0.840 0.593 62.293 2.45914 17.259 1.687
Corresponding T = 0 bcc pressure range: -37 GPa to 418 GPa
General references to MGPT potentials:
J. A. Moriarty, Phys. Rev. B 42, 1609 (1990) and 49, 12431 (1994).
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
Specific references to Mo5.2 potentials:
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
L. H. Yang, M. Tang, and J. A. Moriarty, in Dislocations in Solids, Vol. 16, edited by
J. P. Hirth and L. Kubin (Elsevier, Amsterdam, 2010), p. 1.

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potentials/Ta4.mgpt.README Normal file
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MGPT multi-ion potentials: Ta4 (Ta, version 4)
Author: John A. Moriarty
Potential data files: Ta4.mgpt.parmin Ta4.mgpt.potin
Volume mesh for potential data, with x = (vol/vol0)**(1/3):
x vol/vol0 vol(au) rws(au) dens(g/cc) dens/dens0
1.080 1.260 153.181 3.31924 13.237 0.794
1.060 1.191 144.828 3.25777 14.001 0.840
1.040 1.125 136.783 3.19631 14.824 0.889
1.020 1.061 129.043 3.13484 15.714 0.942
1.000 1.000 121.600 3.07337 16.675 1.000
0.980 0.941 114.449 3.01190 17.717 1.062
0.960 0.885 107.584 2.95044 18.848 1.130
0.940 0.831 100.999 2.88897 20.077 1.204
0.920 0.779 94.688 2.82750 21.415 1.284
0.900 0.729 88.646 2.76603 22.874 1.372
0.880 0.681 82.867 2.70457 24.470 1.467
0.860 0.636 77.344 2.64310 26.217 1.572
0.840 0.593 72.073 2.58163 28.134 1.687
0.820 0.551 67.046 2.52016 30.244 1.814
0.800 0.512 62.259 2.45870 32.569 1.953
0.780 0.475 57.706 2.39723 35.139 2.107
0.760 0.439 53.379 2.33576 37.987 2.278
Corresponding T = 0 bcc pressure range: -29 GPa to 780 GPa
General references to MGPT potentials:
J. A. Moriarty, Phys. Rev. B 42, 1609 (1990) and 49, 12431 (1994).
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
Specific references to Ta4 potentials:
J. A. Moriarty, J. F. Belak, R. E. Rudd, P. Soderlind, F. H. Streitz, and L. H. Yang,
J. Phys.: Condens. Matter 14, 2825 (2002).
L. H. Yang, P. Soderlind, and J. A. Moriarty, Philos. Mag. A 81, 1355 (2001).
L. H. Yang, M. Tang, and J. A. Moriarty, in Dislocations in Solids, Vol. 16, edited by
J. P. Hirth and L. Kubin (Elsevier, Amsterdam, 2010), p. 1.

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potentials/Ta6.8x.mgpt.README Normal file
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MGPT multi-ion potentials: Ta6.8x (Ta, version 6.8x)
Author: John A. Moriarty
Potential data files: Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin
Volume mesh for potential data, with x = (vol/vol0)**(1/3):
x vol/vol0 vol(au) rws(au) dens(g/cc) dens/dens0
1.080 1.260 153.181 3.31924 13.237 0.794
1.070 1.225 148.965 3.28851 13.612 0.816
1.060 1.191 144.828 3.25777 14.001 0.840
1.050 1.158 140.767 3.22704 14.405 0.864
1.040 1.125 136.783 3.19631 14.824 0.889
1.030 1.093 132.876 3.16557 15.260 0.915
1.020 1.061 129.043 3.13484 15.714 0.942
1.010 1.030 125.285 3.10410 16.185 0.971
1.000 1.000 121.600 3.07337 16.675 1.000
0.990 0.970 117.988 3.04264 17.186 1.031
0.980 0.941 114.449 3.01190 17.717 1.062
0.970 0.913 110.981 2.98117 18.271 1.096
0.960 0.885 107.584 2.95044 18.848 1.130
0.950 0.857 104.257 2.91970 19.449 1.166
0.940 0.831 100.999 2.88897 20.077 1.204
0.930 0.804 97.810 2.85824 20.731 1.243
0.920 0.779 94.688 2.82750 21.415 1.284
0.910 0.754 91.634 2.79677 22.128 1.327
0.900 0.729 88.646 2.76603 22.874 1.372
0.890 0.705 85.724 2.73530 23.654 1.419
0.880 0.681 82.867 2.70457 24.470 1.467
0.870 0.659 80.074 2.67383 25.323 1.519
0.860 0.636 77.344 2.64310 26.217 1.572
0.850 0.614 74.678 2.61237 27.153 1.628
0.840 0.593 72.073 2.58163 28.134 1.687
0.830 0.572 69.529 2.55090 29.164 1.749
0.820 0.551 67.046 2.52016 30.244 1.814
0.810 0.531 64.623 2.48943 31.378 1.882
0.800 0.512 62.259 2.45870 32.569 1.953
Corresponding T = 0 bcc pressure range: -30 GPa to 422 GPa
General references to MGPT potentials:
J. A. Moriarty, Phys. Rev. B 42, 1609 (1990) and 49, 12431 (1994).
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
Specific references to Ta6.8x potentials:
J. A. Moriarty and J. B. Haskins, Phys. Rev. B 90, 054113 (2014).
J. B. Haskins, J. A. Moriarty, and R. Q. Hood, Phys. Rev. B 86, 224104 (2012).

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potentials/V6.1.mgpt.README Normal file
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MGPT multi-ion potentials: V6.1 (V, version 6.1)
Author: John A. Moriarty
Potential data files: V6.1.mgpt.parmin V6.1.mgpt.potin
Volume mesh for potential data, with x = (vol/vol0)**(1/3):
x vol/vol0 vol(au) rws(au) dens(g/cc) dens/dens0
1.080 1.260 117.443 3.03794 4.861 0.794
1.070 1.225 114.211 3.00981 4.998 0.816
1.060 1.191 111.038 2.98168 5.141 0.840
1.050 1.158 107.925 2.95355 5.289 0.864
1.040 1.125 104.871 2.92543 5.443 0.889
1.030 1.093 101.875 2.89730 5.604 0.915
1.020 1.061 98.936 2.86917 5.770 0.942
1.010 1.030 96.055 2.84104 5.943 0.971
1.000 1.000 93.230 2.81291 6.123 1.000
0.990 0.970 90.461 2.78478 6.311 1.031
0.980 0.941 87.747 2.75665 6.506 1.062
0.970 0.913 85.089 2.72852 6.709 1.096
0.960 0.885 82.484 2.70039 6.921 1.130
0.950 0.857 79.933 2.67226 7.142 1.166
0.940 0.831 77.435 2.64413 7.372 1.204
0.930 0.804 74.990 2.61601 7.612 1.243
0.920 0.779 72.597 2.58788 7.863 1.284
0.910 0.754 70.255 2.55975 8.126 1.327
0.900 0.729 67.965 2.53162 8.399 1.372
0.890 0.705 65.724 2.50349 8.686 1.419
0.880 0.681 63.534 2.47536 8.985 1.467
0.870 0.659 61.392 2.44723 9.299 1.519
0.860 0.636 59.300 2.41910 9.627 1.572
0.850 0.614 57.255 2.39097 9.971 1.628
0.840 0.593 55.258 2.36284 10.331 1.687
Corresponding T = 0 bcc pressure range: -23 GPa to 233 GPa
General references to MGPT potentials:
J. A. Moriarty, Phys. Rev. B 42, 1609 (1990) and 49, 12431 (1994).
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
Specific references to V6.1 potentials:
J. A. Moriarty, J. N. Glosli, R. Q. Hood, J. E. Klepeis, D. A. Orlikowski, P. Soderlind,
and L. H. Yang, in TMS Annual Meeting Supplemental Proceedings Volume I: Materials
Processing and Properties (TMS, Warrendale, PA, 2008), p. 313.
L. H. Yang, M. Tang, and J. A. Moriarty, in Dislocations in Solids, Vol. 16, edited by
J. P. Hirth and L. Kubin (Elsevier, Amsterdam, 2010), p. 1.

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