mp-22598-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 10.1717309199999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.1717309199999999 ] # c
points:
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
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- symbol: O # 4
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- symbol: O # 5
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- symbol: O # 6
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- symbol: O # 7
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- symbol: O # 8
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- symbol: O # 9
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- symbol: O # 10
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- symbol: O # 11
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- symbol: O # 12
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- symbol: O # 13
coordinates: [ 0.8599933600000000, 0.1321563000000000, 0.4045330400000000 ]
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- symbol: O # 14
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- symbol: O # 15
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- symbol: O # 16
coordinates: [ 0.5954669600000000, 0.3599933600000000, 0.3678437000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3599933600000000, 0.3678437000000000, 0.5954669600000000 ]
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- symbol: O # 18
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- symbol: O # 19
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mass: 15.999400
- symbol: O # 20
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mass: 15.999400
- symbol: O # 21
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- symbol: O # 22
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- symbol: O # 23
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- symbol: O # 24
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- symbol: O # 25
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- symbol: O # 26
coordinates: [ 0.8599933600000000, 0.3678437000000000, 0.9045330400000000 ]
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- symbol: O # 27
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mass: 15.999400
- symbol: O # 28
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mass: 15.999400
- symbol: O # 29
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- symbol: O # 30
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mass: 15.999400
- symbol: O # 31
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mass: 15.999400
- symbol: O # 32
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- symbol: O # 33
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- symbol: O # 34
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- symbol: O # 35
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- symbol: O # 36
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- symbol: O # 37
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mass: 15.999400
- symbol: O # 38
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- symbol: O # 39
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- symbol: O # 40
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mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8599933600000000, 0.8678437000000000, 0.0954669600000000 ]
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- symbol: O # 42
coordinates: [ 0.9045330400000000, 0.6400066400000000, 0.8678437000000000 ]
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- symbol: O # 43
coordinates: [ 0.6321563000000000, 0.0954669600000000, 0.1400066400000000 ]
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- symbol: O # 44
coordinates: [ 0.9045330400000000, 0.3599933600000000, 0.6321563000000000 ]
mass: 15.999400
- symbol: O # 45
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- symbol: O # 46
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- symbol: O # 47
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- symbol: O # 48
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- symbol: In # 63
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mass: 114.818000
- symbol: In # 64
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mass: 114.818000
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poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.