forked from lijiext/lammps
179 lines
10 KiB
Plaintext
179 lines
10 KiB
Plaintext
# DATE: 2012-06-29 DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
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# meam data from vax files fcc,bcc,dia 11/4/92
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# elt lat z ielement atwt
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# alpha b0 b1 b2 b3 alat esub asub
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# t0 t1 t2 t3 rozero ibar
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'AlS' 'fcc' 12. 13 26.9815
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4.64 2.04 3.00 6.0 1.50 4.05 3.353 1.07
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1.0 +4.50 -2.30 8.01 1.0 -5
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'SiS' 'dia' 4. 14 28.086
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4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
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1.0 2.05 4.47 -1.80 2.2 -5
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'MgS' 'hcp' 12. 12 24.305
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5.52 4.0 3.0 0.2 1.2 3.194 1.51 0.80
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1.0 10.04 9.49 -4.3 0.63 -5
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'CuS' 'fcc' 12. 29 63.54
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5.11 3.634 2.20 6 2.20 3.62 3.54 1.07
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1.0 4.91 2.49 2.95 1.10 -5
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'FeS' 'bcc' 8 26 55.847
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5.0270 3.500 2 1.00 1 2.851 4.28 0.5550
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1 -1.6 12.5 -1.40 1.0 -5
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'Sn5' 'dia' 4. 50 118.
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5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00
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1.0 2.00 5.756 -0.30 1. 0
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'Sn' 'dia' 4. 50 118.
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5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12
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1.0 3.0 5.707 +0.30 1. 0
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'Cu' 'fcc' 12. 29 63.54
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5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07
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1.0 3.13803254 2.49438711 2.95269237 1. 0
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'Ag' 'fcc' 12. 47 107.870
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5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06
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1.0 5.54097609 2.45015783 1.28843988 1. 0
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'Au' 'fcc' 12. 79 196.967
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6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04
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1.0 1.58956328 1.50776392 2.60609758 1. 0
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'Ni1' 'fcc' 12. 28 58.71
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4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
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1.0 3.57 1.60 3.70 1.0 0
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'Ni2' 'fcc' 12. 28 58.71
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4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
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1.0 3.57 1.60 3.70 1.0 3
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'Ni3' 'fcc' 12. 28 58.71
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4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
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1.0 3.57 1.60 3.70 1.0 3
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'Ni4' 'fcc' 12. 28 58.71
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4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
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1.0 3.57 1.60 3.70 1.0 0
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'Ni' 'fcc' 12. 28 58.71
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4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
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1.0 1.692 4.987 3.683 1.0 1
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'Nix' 'fcc' 12. 28 58.71
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4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
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1.0 0.00 0.000 3.683 1.0 1
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'Ni' 'fcc' 12. 28 58.71
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4.99 3.25 0.80 4 1.50 3.52 4.45 1.07
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1.0 -4.052 13.14 3.786 1.0 1
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'Pd' 'fcc' 12. 46 106.4
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6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01
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1.0 2.33573516 1.38343023 4.47989049 1. 0
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'Pt' 'fcc' 12. 78 195.09
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6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04
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1.0 2.73335406 -1.3759593 3.29322278 1. 0
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'Al' 'fcc' 12. 13 26.9815
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4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07
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1.0 -1.78 -2.21 8.01 0.6 0
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'Al' 'fcc' 12. 13 26.9815
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4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09
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1.0 -0.251 -3.450 8.298 0.6 1
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'Al' 'fcc' 12. 13 26.9815
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4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09
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1.0 -0.808 -2.614 8.298 0.6 1
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'Pb' 'fcc' 12. 82 207.19
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6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01
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1.0 2.74022352 3.06323991 1.2 1. 0
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'Rh' 'fcc' 12. 45 102.905
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6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05
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1.0 2.9900 4.60231784 4.8 1. 0
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'Ir' 'fcc' 12. 77 192.2
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6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05
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1.0 1.50000 8.09942666 4.8 1. 0
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'Li' 'bcc' 8. 3 6.939
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2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87
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1.0 0.26395017 0.44431129 -0.2 1. 0
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'Na' 'bcc' 8. 11 22.9898
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3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9
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1.0 3.55398839 0.68807569 -0.2 1. 0
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'K' 'bcc' 8. 19 39.102
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3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92
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1.0 5.09756981 0.69413264 -0.2 1. 0
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'V' 'bcc' 8. 23 50.942
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4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1
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1.0 4.20161301 4.09946561 -1 1. 0
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'Nb' 'bcc' 8. 41 92.906
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4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1
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1.0 3.75762849 3.82514598 -1 1. 0
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'Ta' 'bcc' 8. 73 180.948
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4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99
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1.0 6.08617812 3.35255804 -2.9 1. 0
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'Cr' 'bcc' 8. 24 51.996
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5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94
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1.0 -0.207535 12.2600006 -1.9 1. 0
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'Mo' 'bcc' 8. 42 95.94
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5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99
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1.0 3.47727181 9.48582009 -2.9 1. 0
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'W' 'bcc' 8. 74 183.85
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5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98
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1.0 3.16353338 8.24586928 -2.7 1. 0
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'WL' 'bcc' 8 74 183.85
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5.6831 6.54 1 1 1 3.1639 8.66 0.4
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1 -0.6 0.3 -8.7 1 3
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'Fe' 'bcc' 8. 26 55.847
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5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89
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1.0 5.13579244 4.12042448 -2.7 1. 0
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'Si' 'dia' 4. 14 28.086
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4.87 4.8 4.8 4.8 4.8 5.431 4.63 1.
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1.0 3.30 5.105 -0.80 1. 1
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'Si97' 'dia' 4. 14 28.086
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4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
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1.0 3.13 4.47 -1.80 2.05 0
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'Si92' 'dia' 4. 14 28.086
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4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
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1.0 3.13 4.47 -1.80 2.35 0
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'Six' 'dia' 4 14 28.086
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4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
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1.0 2.05 4.47 -1.8 2.05 0
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'Sixb' 'dia' 4 14 28.086
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4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
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1.0 2.05 4.47 -1.8 2.5 0
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'Mg' 'hcp' 12. 12 24.305
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5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11
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1.0 8.00 04.1 -02.0 1.0 0
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'C' 'dia' 4. 6 12.0111
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4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000
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1.0 5.0 9.34 -1.00 2.25 1
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'C' 'dia' 4. 6 12.0111
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4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278
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1.0 15. 2.09 -6.00 2.5 1
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'C' 'dia' 4. 6 12.0111
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4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
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1.0 10.5 1.54 -8.75 3.2 1
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'C' 'dia' 4. 6 12.0111
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4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00
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1.0 10.3 1.54 -8.80 2.5 1
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'C' 'dia' 4. 6 12.0111
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4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061
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1.0 15.0 1.74 -8.00 2.5 1
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'C' 'dia' 4. 6 12.0111
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4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
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1.0 10.5 1.54 -8.75 3.2 1
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'h' 'dim' 1. 1 1.0079
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2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27
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1.0 0.19 0.00 0.00 20.00 0
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'h' 'dim' 1. 1 1.0079
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2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00
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1.0 -0.60 -0.80 -0.0 01.0 1
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'H' 'dim' 1. 1 1.0079
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2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
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1.0 0.20 -0.10 0.0 0.5 0
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'H' 'dim' 1. 1 1.0079
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2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00
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1.0 -0.5 -1.00 0.0 0.15 1
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'H' 'dim' 1. 1 1.0079
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2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00
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1.0 -0.60 -0.80 -0.0 01.0 2
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'Hni' 'dim' 1. 1 1.0079
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2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
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1.0 0.2 -0.1 0.0 0.5 0
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'Hni' 'dim' 1. 1 1.0079
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2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4
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1.0 0.2 6.0 0.0 22.8 0
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'Vac' 'fcc' 12. 1 1.
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0 0 0.0 0 0.0 1E+08 0 1
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0 0 0 0 1. 0
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'zz' 'zzz' 99. 1 1.
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0 0 0.0 0 0.0 0. 0. 0.
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0 0 0 0 1. 0
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