mirror of https://gitlab.com/QEF/q-e.git
36 lines
1.7 KiB
Plaintext
36 lines
1.7 KiB
Plaintext
FIRST_IMAGE
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ATOMIC_POSITIONS (bohr)
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Al 0.0000000000 0.0000000000 0.0000000000 0 0 0
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Al 5.4111384300 0.0000000000 0.0000000000 0 0 0
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Al 0.0000000000 5.4111384300 0.0000000000 0 0 0
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Al 5.4111384300 5.4111384300 0.0000000000 0 0 0
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H 0.0000000000 0.0000000000 3.1105536700 0 0 1
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INTERMEDIATE_IMAGE
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ATOMIC_POSITIONS (bohr)
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 5.4111384300 0.0000000000 0.0000000000
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Al 0.0000000000 5.4111384300 0.0000000000
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Al 5.4111384300 5.4111384300 0.0000000000
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H 1.4175557460 1.4175557460 2.4659708113
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INTERMEDIATE_IMAGE
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ATOMIC_POSITIONS (bohr)
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 5.4111384300 0.0000000000 0.0000000000
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Al 0.0000000000 5.4111384300 0.0000000000
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Al 5.4111384300 5.4111384300 0.0000000000
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H 2.7056379636 2.7056379636 1.4366844843
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INTERMEDIATE_IMAGE
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ATOMIC_POSITIONS (bohr)
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 5.4111384300 0.0000000000 0.0000000000
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Al 0.0000000000 5.4111384300 0.0000000000
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Al 5.4111384300 5.4111384300 0.0000000000
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H 3.9933831684 3.9933831684 2.4658033791
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LAST_IMAGE
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ATOMIC_POSITIONS (bohr)
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Al 0.0000000000 0.0000000000 0.0000000000
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Al 5.4111384300 0.0000000000 0.0000000000
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Al 0.0000000000 5.4111384300 0.0000000000
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Al 5.4111384300 5.4111384300 0.0000000000
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H 5.4111384300 5.4111384300 3.1105536700
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