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 1.3957926555 1.3957926555 2.4840467193
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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 2.7055595381 2.7055595381 1.5194620009
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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 4.0153873081 4.0153873081 2.4839942007
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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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