187 lines
8.9 KiB
Plaintext
187 lines
8.9 KiB
Plaintext
4
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Lattice = "3.4 0.0 0.0 0.0 3.4 0.0 0.0 0.0 3.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-19.075994 stress="4059178.91 0.0 -0.0 0.0 4059178.91 0.0 -0.0 0.0 4059178.91"
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Ta 0.0 0.0 0.0 0 0 0
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Ta 1.7 1.7 0.0 0 0 0
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Ta 1.7 0.0 1.7 0 0 0
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Ta 0.0 1.7 1.7 0 0 0
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4
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Lattice = "5.2 0.0 0.0 0.0 5.2 0.0 0.0 0.0 5.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.873619 stress="-326647.94999999995 0.0 0.0 0.0 -326647.94999999995 -0.0 0.0 -0.0 -326647.94999999995"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.6 2.6 0.0 0.0 0.0 0.0
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Ta 2.6 0.0 2.6 0.0 0.0 0.0
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Ta 0.0 2.6 2.6 0.0 0.0 0.0
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4
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Lattice = "4.6 0.0 0.0 0.0 4.6 0.0 0.0 0.0 4.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.950003 stress="-296256.79000000004 -0.0 -0.0 -0.0 -296256.79000000004 0.0 -0.0 0.0 -296256.79000000004"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.3 2.3 0.0 0.0 0.0 0.0
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Ta 2.3 0.0 2.3 0.0 0.0 0.0
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Ta 0.0 2.3 2.3 0.0 0.0 0.0
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4
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Lattice = "3.8 0.0 0.0 0.0 3.8 0.0 0.0 0.0 3.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.991909 stress="1079302.71 0.0 0.0 0.0 1079302.71 0.0 0.0 0.0 1079302.71"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.9 1.9 0.0 0.0 0.0 0.0
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Ta 1.9 0.0 1.9 0.0 0.0 0.0
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Ta 0.0 1.9 1.9 0.0 0.0 0.0
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4
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Lattice = "3.9 0.0 0.0 0.0 3.9 0.0 0.0 0.0 3.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.453929 stress="713769.5499999999 0.0 0.0 0.0 713769.5499999999 -0.0 0.0 -0.0 713769.5499999999"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.95 1.95 0.0 0.0 0.0 0.0
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Ta 1.95 0.0 1.95 0.0 0.0 0.0
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Ta 0.0 1.95 1.95 0.0 0.0 0.0
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4
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Lattice = "4.7 0.0 0.0 0.0 4.7 0.0 0.0 0.0 4.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.686077 stress="-325547.88 0.0 0.0 0.0 -325547.88 0.0 0.0 0.0 -325547.88"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.35 2.35 0.0 0.0 0.0 0.0
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Ta 2.35 0.0 2.35 0.0 0.0 0.0
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Ta 0.0 2.35 2.35 0.0 0.0 0.0
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4
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Lattice = "5.3 0.0 0.0 0.0 5.3 0.0 0.0 0.0 5.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.224653 stress="-312088.68 0.0 0.0 0.0 -312088.68 0.0 0.0 0.0 -312088.68"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.65 2.65 0.0 0.0 0.0 0.0
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Ta 2.65 0.0 2.65 0.0 0.0 0.0
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Ta 0.0 2.65 2.65 0.0 0.0 0.0
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4
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Lattice = "3.5 0.0 0.0 0.0 3.5 0.0 0.0 0.0 3.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.862709 stress="2990127.38 0.0 0.0 0.0 2990127.38 -0.0 0.0 -0.0 2990127.38"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.75 1.75 0.0 0.0 0.0 0.0
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Ta 1.75 0.0 1.75 0.0 0.0 0.0
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Ta 0.0 1.75 1.75 0.0 0.0 0.0
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4
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Lattice = "5.8 0.0 0.0 0.0 5.8 0.0 0.0 0.0 5.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-25.519883 stress="-222839.06 0.0 -0.0 0.0 -222839.06 -0.0 -0.0 -0.0 -222839.06"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.9 2.9 0.0 0.0 0.0 0.0
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Ta 2.9 0.0 2.9 0.0 0.0 0.0
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Ta 0.0 2.9 2.9 0.0 0.0 0.0
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4
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Lattice = "3.2 0.0 0.0 0.0 3.2 0.0 0.0 0.0 3.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=3.463071 stress="7429287.470000001 0.0 -0.0 0.0 7429287.470000001 -0.0 -0.0 -0.0 7429287.470000001"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.6 1.6 0.0 0.0 0.0 0.0
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Ta 1.6 0.0 1.6 0.0 0.0 0.0
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Ta 0.0 1.6 1.6 0.0 0.0 0.0
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4
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Lattice = "5.4 0.0 0.0 0.0 5.4 0.0 0.0 0.0 5.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.59595 stress="-295489.55 0.0 0.0 0.0 -295489.55 -0.0 0.0 -0.0 -295489.55"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.7 2.7 0.0 0.0 0.0 0.0
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Ta 2.7 0.0 2.7 0.0 0.0 0.0
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Ta 0.0 2.7 2.7 0.0 0.0 0.0
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4
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Lattice = "4.0 0.0 0.0 0.0 4.0 0.0 0.0 0.0 4.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.100466 stress="426831.86 0.0 -0.0 0.0 426831.86 0.0 -0.0 0.0 426831.86"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.0 2.0 0.0 0.0 0.0 0.0
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Ta 2.0 0.0 2.0 0.0 0.0 0.0
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Ta 0.0 2.0 2.0 0.0 0.0 0.0
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4
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Lattice = "4.1 0.0 0.0 0.0 4.1 0.0 0.0 0.0 4.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.052258 stress="204707.15999999997 -0.0 0.0 -0.0 204707.15999999997 -0.0 0.0 -0.0 204707.15999999997"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.05 2.05 0.0 0.0 0.0 0.0
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Ta 2.05 0.0 2.05 0.0 0.0 0.0
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Ta 0.0 2.05 2.05 0.0 0.0 0.0
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4
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Lattice = "5.5 0.0 0.0 0.0 5.5 0.0 0.0 0.0 5.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.001189 stress="-277646.68 0.0 0.0 0.0 -277646.68 -0.0 0.0 -0.0 -277646.68"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.75 2.75 0.0 0.0 0.0 0.0
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Ta 2.75 0.0 2.75 0.0 0.0 0.0
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Ta 0.0 2.75 2.75 0.0 0.0 0.0
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4
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Lattice = "6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-22.8504 stress="-187574.33000000002 -0.0 -0.0 -0.0 -187574.33000000002 0.0 -0.0 0.0 -187574.33000000002"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 3.0 3.0 0.0 0.0 0.0 0.0
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Ta 3.0 0.0 3.0 0.0 0.0 0.0
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Ta 0.0 3.0 3.0 0.0 0.0 0.0
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4
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Lattice = "3.3 0.0 0.0 0.0 3.3 0.0 0.0 0.0 3.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-9.164691 stress="5458905.82 0.0 -0.0 0.0 5458905.82 0.0 -0.0 0.0 5458905.82"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.65 1.65 0.0 0.0 0.0 0.0
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Ta 1.65 0.0 1.65 0.0 0.0 0.0
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Ta 0.0 1.65 1.65 0.0 0.0 0.0
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4
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Lattice = "5.9 0.0 0.0 0.0 5.9 0.0 0.0 0.0 5.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-24.150343 stress="-204945.0 0.0 -0.0 0.0 -204945.0 0.0 -0.0 0.0 -204945.0"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.95 2.95 0.0 0.0 0.0 0.0
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Ta 2.95 0.0 2.95 0.0 0.0 0.0
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Ta 0.0 2.95 2.95 0.0 0.0 0.0
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4
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Lattice = "4.2 0.0 0.0 0.0 4.2 0.0 0.0 0.0 4.2" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.426795 stress="36447.14 -0.0 0.0 -0.0 36447.14 -0.0 0.0 -0.0 36447.14"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.1 2.1 0.0 0.0 0.0 0.0
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Ta 2.1 0.0 2.1 0.0 0.0 0.0
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Ta 0.0 2.1 2.1 0.0 0.0 0.0
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4
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Lattice = "5.6 0.0 0.0 0.0 5.6 0.0 0.0 0.0 5.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.451145 stress="-259709.67 0.0 0.0 0.0 -259709.67 -0.0 0.0 -0.0 -259709.67"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.8 2.8 0.0 0.0 0.0 0.0
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Ta 2.8 0.0 2.8 0.0 0.0 0.0
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Ta 0.0 2.8 2.8 0.0 0.0 0.0
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4
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Lattice = "3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=40.341566 stress="13905054.1 0.0 0.0 0.0 13905054.1 0.0 0.0 0.0 13905054.1"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.5 1.5 0.0 0.0 0.0 0.0
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Ta 1.5 0.0 1.5 0.0 0.0 0.0
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Ta 0.0 1.5 1.5 0.0 0.0 0.0
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4
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Lattice = "3.1 0.0 0.0 0.0 3.1 0.0 0.0 0.0 3.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=19.617912 stress="10138102.870000001 -0.0 0.0 -0.0 10138102.870000001 -0.0 0.0 -0.0 10138102.870000001"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.55 1.55 0.0 0.0 0.0 0.0
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Ta 1.55 0.0 1.55 0.0 0.0 0.0
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Ta 0.0 1.55 1.55 0.0 0.0 0.0
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4
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Lattice = "5.7 0.0 0.0 0.0 5.7 0.0 0.0 0.0 5.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.954384 stress="-241322.06 0.0 -0.0 0.0 -241322.06 0.0 -0.0 0.0 -241322.06"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.85 2.85 0.0 0.0 0.0 0.0
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Ta 2.85 0.0 2.85 0.0 0.0 0.0
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Ta 0.0 2.85 2.85 0.0 0.0 0.0
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4
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Lattice = "4.3 0.0 0.0 0.0 4.3 0.0 0.0 0.0 4.3" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.323696 stress="-90447.06999999999 0.0 0.0 0.0 -90447.06999999999 -0.0 0.0 -0.0 -90447.06999999999"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.15 2.15 0.0 0.0 0.0 0.0
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Ta 2.15 0.0 2.15 0.0 0.0 0.0
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Ta 0.0 2.15 2.15 0.0 0.0 0.0
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4
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Lattice = "4.4 0.0 0.0 0.0 4.4 0.0 0.0 0.0 4.4" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.828947 stress="-183778.61 0.0 0.0 0.0 -183778.61 0.0 0.0 0.0 -183778.61"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.2 2.2 0.0 0.0 0.0 0.0
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Ta 2.2 0.0 2.2 0.0 0.0 0.0
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Ta 0.0 2.2 2.2 0.0 0.0 0.0
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4
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Lattice = "5.0 0.0 0.0 0.0 5.0 0.0 0.0 0.0 5.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16029 stress="-345892.4 -0.0 -0.0 -0.0 -345892.4 0.0 -0.0 0.0 -345892.4"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.5 2.5 0.0 0.0 0.0 0.0
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Ta 2.5 0.0 2.5 0.0 0.0 0.0
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Ta 0.0 2.5 2.5 0.0 0.0 0.0
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4
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Lattice = "3.6 0.0 0.0 0.0 3.6 0.0 0.0 0.0 3.6" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.919741 stress="2180370.41 0.0 0.0 0.0 2180370.41 -0.0 0.0 -0.0 2180370.41"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.8 1.8 0.0 0.0 0.0 0.0
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Ta 1.8 0.0 1.8 0.0 0.0 0.0
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Ta 0.0 1.8 1.8 0.0 0.0 0.0
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4
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Lattice = "4.8 0.0 0.0 0.0 4.8 0.0 0.0 0.0 4.8" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.272675 stress="-341505.95 0.0 0.0 0.0 -341505.95 -0.0 0.0 -0.0 -341505.95"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.4 2.4 0.0 0.0 0.0 0.0
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Ta 2.4 0.0 2.4 0.0 0.0 0.0
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Ta 0.0 2.4 2.4 0.0 0.0 0.0
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4
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Lattice = "4.9 0.0 0.0 0.0 4.9 0.0 0.0 0.0 4.9" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.753322 stress="-347458.42 0.0 -0.0 0.0 -347458.42 0.0 -0.0 0.0 -347458.42"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.45 2.45 0.0 0.0 0.0 0.0
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Ta 2.45 0.0 2.45 0.0 0.0 0.0
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Ta 0.0 2.45 2.45 0.0 0.0 0.0
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4
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Lattice = "3.7 0.0 0.0 0.0 3.7 0.0 0.0 0.0 3.7" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.547435 stress="1562535.85 0.0 0.0 0.0 1562535.85 -0.0 0.0 -0.0 1562535.85"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 1.85 1.85 0.0 0.0 0.0 0.0
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Ta 1.85 0.0 1.85 0.0 0.0 0.0
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Ta 0.0 1.85 1.85 0.0 0.0 0.0
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4
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Lattice = "5.1 0.0 0.0 0.0 5.1 0.0 0.0 0.0 5.1" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.52595 stress="-338327.71 -0.0 -0.0 -0.0 -338327.71 0.0 -0.0 0.0 -338327.71"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.55 2.55 0.0 0.0 0.0 0.0
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Ta 2.55 0.0 2.55 0.0 0.0 0.0
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Ta 0.0 2.55 2.55 0.0 0.0 0.0
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4
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Lattice = "4.5 0.0 0.0 0.0 4.5 0.0 0.0 0.0 4.5" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.016087 stress="-250456.02 -0.0 -0.0 -0.0 -250456.02 0.0 -0.0 0.0 -250456.02"
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Ta 0.0 0.0 0.0 0.0 0.0 0.0
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Ta 2.25 2.25 0.0 0.0 0.0 0.0
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Ta 2.25 0.0 2.25 0.0 0.0 0.0
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Ta 0.0 2.25 2.25 0.0 0.0 0.0
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