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 1.4028182663 1.4028182663 2.4771963122
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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 2.7056609777 2.7056609777 1.4605384209
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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 4.0081622095 4.0081622095 2.4770557154
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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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