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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4636 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-09-01 00:31:26 +00:00
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commit 0f145cd71b
1 changed files with 145 additions and 0 deletions
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global: 2.0000e+00 -1.6450e+00 1.6450e+00
element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00
element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00
element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00
element: Rb 37 8.5470e+01 8.2000e-01 1.8350e+00 1.8350e+00 -8.9200e-01 0.0000e+00
element: Cs 55 1.3290e+02 7.9000e-01 2.0040e+00 2.0040e+00 -8.2000e-01 0.0000e+00
element: F 9 1.9000e+01 3.9800e+00 9.5600e-01 9.5600e-01 -8.2000e-01 0.0000e+00
element: Cl 17 3.5450e+01 3.1600e+00 1.4470e+00 1.4470e+00 -1.2660e+00 0.0000e+00
element: Br 35 7.9900e+01 2.9600e+00 1.6070e+00 1.6070e+00 -1.1620e+00 0.0000e+00
element: Id 53 1.2690e+02 2.6600e+00 1.8500e+00 1.8500e+00 -1.1100e+00 0.0000e+00
pair: Li Li 6.0490e+00 6.0490e+00 -2.5330e-01 3.6176e+00 7.5536e+00 &
3.5017e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0637e+00 &
3.3271e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Li Na 6.2550e+00 6.2550e+00 -2.1173e-01 3.8107e+00 7.6502e+00 &
3.9066e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2391e+00 &
4.1481e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Li K 6.5500e+00 6.5500e+00 -1.9593e-01 4.1243e+00 8.3560e+00 &
4.1457e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4670e+00 &
3.1840e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Li Rb 6.6870e+00 6.6870e+00 -1.8748e-01 4.2997e+00 8.8253e+00 &
4.1380e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5690e+00 &
4.7482e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Li Cs 6.1460e+00 6.1460e+00 -1.8290e-01 3.9687e+00 9.7602e+00 &
5.5766e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3351e+00 &
5.9605e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Li F 4.5000e+00 4.5000e+00 -1.2681e+00 1.9644e+00 1.3467e+01 &
5.2272e+00 5.4300e+00 2.1778e-02 2.0090e+00 5.4840e+00 &
6.9987e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Li Cl 4.5000e+00 4.5000e+00 -1.1727e+00 2.3957e+00 1.3116e+01 &
5.0004e+00 6.9360e+00 2.1778e-02 2.5660e+00 5.9750e+00 &
1.5717e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: Li Br 4.7580e+00 4.7580e+00 -8.5748e-01 2.6727e+00 1.4436e+01 &
9.1593e+00 7.4250e+00 2.1778e-02 2.7470e+00 6.1350e+00 &
1.9827e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: Li Id 5.2390e+00 5.2390e+00 -8.7986e-01 2.9537e+00 1.7362e+01 &
1.0904e+01 8.1770e+00 2.1778e-02 3.0250e+00 6.3780e+00 &
1.9661e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: Na Na 6.4610e+00 6.4610e+00 -1.7698e-01 4.0039e+00 7.7467e+00 &
4.3115e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4144e+00 &
5.1719e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Na K 6.7560e+00 6.7560e+00 -1.6377e-01 4.3174e+00 8.4525e+00 &
4.5506e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6423e+00 &
3.9698e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Na Rb 6.8930e+00 6.8930e+00 -1.5671e-01 4.4929e+00 8.9219e+00 &
4.5430e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7443e+00 &
5.9200e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Na Cs 6.3520e+00 6.3520e+00 -1.5288e-01 4.1619e+00 9.8567e+00 &
5.9816e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5104e+00 &
7.4315e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Na F 4.5000e+00 4.5000e+00 -1.1620e+00 2.1974e+00 1.1049e+01 &
4.1424e+00 6.2360e+00 2.1778e-02 2.3070e+00 5.7310e+00 &
4.9728e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Na Cl 4.8740e+00 4.8740e+00 -8.9972e-01 2.6668e+00 9.4654e+00 &
4.9503e+00 7.6060e+00 2.1778e-02 2.8140e+00 6.2220e+00 &
7.7787e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Na Br 5.1630e+00 5.1630e+00 -8.0673e-01 2.7422e+00 8.1178e+00 &
3.3460e+00 8.0580e+00 2.1778e-02 2.9810e+00 6.3820e+00 &
4.0042e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Na Id 5.5960e+00 5.5960e+00 -7.2203e-01 3.0252e+00 9.7019e+00 &
4.4260e+00 8.7330e+00 2.1778e-02 3.2310e+00 6.6250e+00 &
5.9680e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: K K 7.0510e+00 7.0510e+00 -1.5155e-01 4.6310e+00 9.1583e+00 &
4.7898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8702e+00 &
3.0471e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: K Rb 7.1880e+00 7.1880e+00 -1.4502e-01 4.8065e+00 9.6276e+00 &
4.7821e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9722e+00 &
4.5441e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: K Cs 6.6460e+00 6.6460e+00 -1.4147e-01 4.4755e+00 1.0563e+01 &
6.2207e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7383e+00 &
5.7043e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: K F 4.6140e+00 4.6140e+00 -1.0775e+00 2.5856e+00 1.0225e+01 &
5.4019e+00 7.2010e+00 2.1778e-02 2.6640e+00 6.0530e+00 &
1.0410e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: K Cl 5.4370e+00 5.4370e+00 -8.1301e-01 3.0910e+00 1.2573e+01 &
7.0710e+00 8.4850e+00 2.1778e-02 3.1390e+00 6.5440e+00 &
1.4487e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: K Br 5.7030e+00 5.7030e+00 -6.7522e-01 3.2878e+00 1.7293e+01 &
1.0996e+01 8.9010e+00 2.1778e-02 3.2930e+00 6.7040e+00 &
1.1194e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: K Id 6.1070e+00 6.1070e+00 -6.0446e-01 3.5269e+00 1.4089e+01 &
9.0912e+00 9.5310e+00 2.1778e-02 3.5260e+00 6.9470e+00 &
3.0858e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Rb Rb 7.3250e+00 7.3250e+00 -1.3877e-01 4.9819e+00 1.0097e+01 &
4.7744e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0742e+00 &
6.7765e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Rb Cs 6.7840e+00 6.7840e+00 -1.3538e-01 4.6509e+00 1.1032e+01 &
6.2130e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8403e+00 &
8.5066e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Rb F 4.8760e+00 4.8760e+00 -1.0823e+00 2.7541e+00 1.3747e+01 &
7.6226e+00 7.6090e+00 2.1778e-02 2.8150e+00 6.1970e+00 &
1.6872e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: Rb Cl 5.6900e+00 5.6900e+00 -7.8153e-01 3.2541e+00 1.5328e+01 &
7.5403e+00 8.8790e+00 2.1778e-02 3.2850e+00 6.6880e+00 &
5.1848e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Rb Br 5.9480e+00 5.9480e+00 -6.4488e-01 3.4287e+00 1.4880e+01 &
9.5493e+00 9.2820e+00 2.1778e-02 3.4340e+00 6.8480e+00 &
1.3768e-02 6.0000e-01 2.0000e+00 2.0000e+00
pair: Rb Id 6.3440e+00 6.3440e+00 -5.3162e-01 3.6720e+00 1.5074e+01 &
9.7627e+00 9.9010e+00 2.1778e-02 3.6630e+00 7.0910e+00 &
7.4616e-02 6.0000e-01 2.0000e+00 2.0000e+00
pair: Cs Cs 6.2420e+00 6.2420e+00 -1.3207e-01 4.3199e+00 1.1967e+01 &
7.6516e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6064e+00 &
1.0679e+00 6.0000e-01 2.0000e+00 1.0000e+00
pair: Cs F 5.2050e+00 5.2050e+00 -9.8283e-01 3.0007e+00 1.3854e+01 &
7.7871e+00 8.1230e+00 2.1778e-02 3.0050e+00 6.3660e+00 &
2.3092e-01 6.0000e-01 2.0000e+00 2.0000e+00
pair: Cs Cl 5.9750e+00 5.9750e+00 -5.8967e-01 3.4958e+00 1.1434e+01 &
6.9253e+00 9.3250e+00 2.1778e-02 3.4500e+00 6.8570e+00 &
2.1629e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: Cs Br 6.2320e+00 6.2320e+00 -5.5406e-01 3.6322e+00 1.2533e+01 &
8.0448e+00 9.7250e+00 2.1778e-02 3.5980e+00 7.0170e+00 &
2.1997e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: Cs Id 6.6210e+00 6.6210e+00 -5.3436e-01 3.8333e+00 1.2407e+01 &
7.9302e+00 1.0334e+01 2.1778e-02 3.8230e+00 7.2600e+00 &
2.0446e+00 6.0000e-01 2.0000e+00 2.0000e+00
pair: F F 6.0090e+00 6.0090e+00 -1.3323e-01 4.0026e+00 7.7698e+00 &
2.9898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0273e+00 &
1.0029e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: F Cl 6.2890e+00 6.2890e+00 -1.6693e-01 4.3780e+00 8.0429e+00 &
3.2973e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2844e+00 &
4.0767e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: F Br 6.4380e+00 6.4380e+00 -1.6007e-01 4.3642e+00 8.0224e+00 &
4.1481e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3941e+00 &
4.3519e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: F Id 6.6670e+00 6.6670e+00 -1.5664e-01 4.6057e+00 8.3941e+00 &
4.1673e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5606e+00 &
3.8866e-01 6.0000e-01 2.0000e+00 1.0000e+00
pair: Cl Cl 6.5690e+00 6.5690e+00 -2.0915e-01 4.7534e+00 8.3161e+00 &
3.6047e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5415e+00 &
1.6571e+00 6.0000e-01 2.0000e+00 1.0000e+00
pair: Cl Br 6.7180e+00 6.7180e+00 -2.0056e-01 4.7396e+00 8.2956e+00 &
4.4555e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6512e+00 &
1.7690e+00 6.0000e-01 2.0000e+00 1.0000e+00
pair: Cl Id 6.9470e+00 6.9470e+00 -1.9626e-01 4.9811e+00 8.6672e+00 &
4.4747e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8177e+00 &
1.5798e+00 6.0000e-01 2.0000e+00 1.0000e+00
pair: Br Br 6.8670e+00 6.8670e+00 -1.9232e-01 4.7259e+00 8.2751e+00 &
5.3064e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7610e+00 &
1.8884e+00 6.0000e-01 2.0000e+00 1.0000e+00
pair: Br Id 7.0960e+00 7.0960e+00 -1.8820e-01 4.9674e+00 8.6467e+00 &
5.3256e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9274e+00 &
1.6865e+00 6.0000e-01 2.0000e+00 1.0000e+00
pair: Id Id 7.3250e+00 7.3250e+00 -1.8417e-01 5.2089e+00 9.0184e+00 &
5.3448e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0939e+00 &
1.5062e+00 6.0000e-01 2.0000e+00 1.0000e+00