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HfO2_bec_data.xyz
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588 lines (588 loc) · 98.3 KB
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Lattice="10.005560197 0.000000000 0.000000000 0.000000000 10.048370674 0.000000000 0.000000000 0.000000000 10.425355967" Properties=species:S:1:pos:R:3:forces:R:3:becs:R:9 energy="-1105.40455726"
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Hf 1.34045 1.21541 5.38585 -0.027431 0.013129 0.005279 5.45991 -0.14967 -0.35467 -0.22775 4.99719 0.04749 -0.01009 -0.03228 5.1632
Hf 1.34045 6.23959 0.17317 -0.027433 0.013132 0.005281 5.45994 -0.14971 -0.35468 -0.22776 4.99719 0.04755 -0.01011 -0.03236 5.16318
Hf 1.34045 6.23959 5.38585 -0.027431 0.013132 0.005280 5.45996 -0.14978 -0.35468 -0.22778 4.99716 0.04756 -0.0101 -0.03232 5.16314
Hf 6.34323 1.21541 0.17317 -0.027431 0.013130 0.005283 5.45996 -0.14963 -0.3547 -0.22777 4.99717 0.04752 -0.01008 -0.03232 5.16321
Hf 6.34323 1.21541 5.38585 -0.027430 0.013133 0.005278 5.45995 -0.1497 -0.35465 -0.22781 4.99715 0.04755 -0.01014 -0.03234 5.16325
Hf 6.34323 6.23959 0.17317 -0.027428 0.013130 0.005282 5.45993 -0.14975 -0.35469 -0.22776 4.99716 0.04754 -0.01014 -0.03237 5.1632
Hf 6.34323 6.23959 5.38585 -0.027435 0.013133 0.005278 5.45996 -0.14971 -0.35468 -0.22778 4.99715 0.04752 -0.01013 -0.03233 5.16323
Hf 1.34045 3.72750 2.43317 -0.027435 0.013131 -0.005289 5.4599 -0.14966 0.35471 -0.22776 4.99717 -0.04753 0.01007 0.03229 5.16318
Hf 1.34045 3.72750 7.64585 -0.027434 0.013129 -0.005289 5.45997 -0.14965 0.35469 -0.2278 4.99715 -0.04756 0.0101 0.03233 5.16317
Hf 1.34045 8.75168 2.43317 -0.027435 0.013132 -0.005287 5.4599 -0.14966 0.3547 -0.2278 4.99718 -0.04749 0.01009 0.03232 5.16327
Hf 1.34045 8.75168 7.64585 -0.027433 0.013132 -0.005289 5.45989 -0.14968 0.35465 -0.22775 4.99723 -0.04756 0.01011 0.03236 5.16321
Hf 6.34323 3.72750 2.43317 -0.027431 0.013131 -0.005288 5.45991 -0.14975 0.35472 -0.22776 4.99715 -0.04753 0.01008 0.03235 5.16323
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Hf 3.66233 1.21541 2.77951 0.027431 0.013129 0.005281 5.45988 0.14969 0.35464 0.22774 4.99717 0.04757 0.0101 -0.03235 5.16327
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Hf 3.66233 6.23959 2.77951 0.027431 0.013131 0.005280 5.45985 0.14966 0.35468 0.22782 4.99718 0.04748 0.0101 -0.03235 5.16326
Hf 3.66233 6.23959 7.99219 0.027429 0.013131 0.005281 5.45988 0.1497 0.35464 0.22775 4.9972 0.04756 0.01009 -0.03233 5.16322
Hf 8.66511 1.21541 2.77951 0.027430 0.013132 0.005281 5.45988 0.14971 0.35463 0.22774 4.99716 0.04751 0.01015 -0.03233 5.16317
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Hf 8.66511 6.23959 2.77951 0.027432 0.013131 0.005279 5.45992 0.14972 0.35466 0.22776 4.99717 0.04755 0.0101 -0.03236 5.16318
Hf 8.66511 6.23959 7.99219 0.027435 0.013132 0.005283 5.45984 0.14964 0.35463 0.22781 4.99716 0.04749 0.01006 -0.0323 5.16329
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Hf 3.66233 3.72750 10.25219 0.027435 0.013131 -0.005289 5.4599 0.14966 -0.35469 0.22775 4.99714 -0.04751 -0.0101 0.03233 5.16322
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Hf 3.66233 8.75168 10.25219 0.027431 0.013132 -0.005290 5.45992 0.14969 -0.35466 0.22775 4.99719 -0.04755 -0.01009 0.03229 5.16316
Hf 8.66511 3.72750 5.03951 0.027435 0.013130 -0.005291 5.45992 0.14971 -0.35464 0.22779 4.99717 -0.04755 -0.01014 0.03235 5.16317
Hf 8.66511 3.72750 10.25219 0.027435 0.013130 -0.005287 5.45986 0.14968 -0.35468 0.22779 4.99717 -0.04753 -0.01008 0.03235 5.1632
Hf 8.66511 8.75168 5.03951 0.027435 0.013132 -0.005291 5.45988 0.14971 -0.35466 0.22776 4.99724 -0.04751 -0.01007 0.03235 5.1632
Hf 8.66511 8.75168 10.25219 0.027435 0.013131 -0.005286 5.45985 0.14965 -0.35466 0.22778 4.99716 -0.04751 -0.01008 0.03235 5.16318
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96
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