mp-2963-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6911503600000000, 0.0000000000000000, 0.0017881900000000 ] # a
- [ 0.0000000000000000, 8.0892274700000009, 0.0000000000000000 ] # b
- [ -8.6246796900000007, 0.0000000000000000, 15.1922141800000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2772187800000000, 0.7446840000000000, 0.6968300400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7227812200000000, 0.2446840000000000, 0.8031699600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7227812200000000, 0.2553160000000000, 0.3031699600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2772187800000000, 0.7553160000000000, 0.1968300400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3873796800000000, 0.2250450800000000, 0.6342147299999999 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6126203200000000, 0.7250450800000000, 0.8657852700000001 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6126203200000000, 0.7749549200000000, 0.3657852700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3873796800000000, 0.2749549200000000, 0.1342147300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2905434100000000, 0.8607839100000000, 0.5456303600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7094565900000001, 0.3607839100000000, 0.9543696400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7094565900000001, 0.1392160900000000, 0.4543696400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2905434100000000, 0.6392160900000000, 0.0456303600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3705142900000000, 0.5237726800000000, 0.5530462300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6294857100000000, 0.0237726800000000, 0.9469537700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6294857100000000, 0.4762273200000000, 0.4469537700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3705142900000000, 0.9762273200000000, 0.0530462300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6098208300000000, 0.7248729100000000, 0.6959617800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3901791700000000, 0.2248729100000000, 0.8040382200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3901791700000000, 0.2751270900000000, 0.3040382200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6098208300000000, 0.7751270900000000, 0.1959617800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0934500500000000, 0.3686722300000000, 0.6485433400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7509165400000000, 0.0253405700000000, 0.6862866000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2490834600000000, 0.9746594300000000, 0.3137134000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7509165400000000, 0.4746594300000000, 0.1862866000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7097651900000000, 0.3574350300000000, 0.6404015199999999 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2902348100000000, 0.8574350300000000, 0.8595984800000001 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2902348100000000, 0.6425649700000000, 0.3595984800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7097651900000000, 0.1425649700000000, 0.1404015200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5938404500000000, 0.7584225999999999, 0.5276713900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4061595500000000, 0.2584226000000000, 0.9723286100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4061595500000000, 0.2415774000000000, 0.4723286100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5938404500000000, 0.7415774000000001, 0.0276713900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9542628300000000, 0.7452023000000000, 0.7021289900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0457371700000000, 0.2452023000000000, 0.7978710100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0457371700000000, 0.2547977000000000, 0.2978710100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9542628300000000, 0.7547977000000000, 0.2021289900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.9455436300000000, 0.7598411200000000, 0.0242204600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.0544563700000000, 0.2598411200000000, 0.4757795400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0544563700000000, 0.2401588800000000, 0.9757795400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.9455436300000000, 0.7401588800000000, 0.5242204600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.0914952400000000, 0.4666140700000000, 0.1114126100000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9085047600000000, 0.9666140700000000, 0.3885873900000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9085047600000000, 0.5333859300000000, 0.8885873900000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.0914952400000000, 0.0333859300000000, 0.6114126100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0934500500000000, 0.1313277700000000, 0.1485433400000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.9065499500000000, 0.6313277700000000, 0.3514566600000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9065499500000000, 0.8686722300000000, 0.8514566600000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.2490834600000000, 0.5253405700000000, 0.8137134000000000 ]
mass: 15.999400
- symbol: Al # 49
coordinates: [ 0.1530213100000000, 0.8365058500000000, 0.5924852400000000 ]
mass: 26.981539
- symbol: Al # 50
coordinates: [ 0.8469786900000000, 0.3365058500000000, 0.9075147600000000 ]
mass: 26.981539
- symbol: Al # 51
coordinates: [ 0.8469786900000000, 0.1634941500000000, 0.4075147600000000 ]
mass: 26.981539
- symbol: Al # 52
coordinates: [ 0.1530213100000000, 0.6634941500000000, 0.0924852400000000 ]
mass: 26.981539
- symbol: Al # 53
coordinates: [ 0.1548476800000000, 0.2280704400000000, 0.5912562200000000 ]
mass: 26.981539
- symbol: Al # 54
coordinates: [ 0.8451523200000000, 0.7280704400000000, 0.9087437800000000 ]
mass: 26.981539
- symbol: Al # 55
coordinates: [ 0.8451523200000000, 0.7719295600000000, 0.4087437800000000 ]
mass: 26.981539
- symbol: Al # 56
coordinates: [ 0.1548476800000000, 0.2719295600000000, 0.0912562200000000 ]
mass: 26.981539
- symbol: Al # 57
coordinates: [ 0.4673467500000000, 0.7206252700000000, 0.5803422000000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.5326532500000000, 0.2206252700000000, 0.9196578000000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.5326532500000000, 0.2793747300000000, 0.4196578000000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.4673467500000000, 0.7793747300000000, 0.0803422000000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.4784788700000000, 0.3308817100000000, 0.5776683900000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.5215211300000000, 0.8308817100000000, 0.9223316100000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.5215211300000000, 0.6691182900000000, 0.4223316100000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.4784788700000000, 0.1691182900000000, 0.0776683900000000 ]
mass: 26.981539
- symbol: Al # 65
coordinates: [ 0.8135122500000000, 0.2255073800000000, 0.7324453300000000 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.1864877500000000, 0.7255073800000000, 0.7675546700000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.1864877500000000, 0.7744926200000000, 0.2675546700000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.8135122500000000, 0.2744926200000000, 0.2324453300000000 ]
mass: 26.981539
- symbol: Al # 69
coordinates: [ 0.8133538000000000, 0.8288482100000000, 0.7380111600000000 ]
mass: 26.981539
- symbol: Al # 70
coordinates: [ 0.1866462000000000, 0.3288482100000000, 0.7619888400000000 ]
mass: 26.981539
- symbol: Al # 71
coordinates: [ 0.1866462000000000, 0.1711517900000000, 0.2619888400000000 ]
mass: 26.981539
- symbol: Al # 72
coordinates: [ 0.8133538000000000, 0.6711517900000000, 0.2380111600000000 ]
mass: 26.981539
- symbol: Ca # 73
coordinates: [ 0.5092133500000000, 0.0390235600000000, 0.7463974900000000 ]
mass: 40.078000
- symbol: Ca # 74
coordinates: [ 0.4907866500000000, 0.5390235600000000, 0.7536025100000000 ]
mass: 40.078000
- symbol: Ca # 75
coordinates: [ 0.4907866500000000, 0.9609764400000000, 0.2536025100000000 ]
mass: 40.078000
- symbol: Ca # 76
coordinates: [ 0.5092133500000000, 0.4609764400000000, 0.2463974900000000 ]
mass: 40.078000
- symbol: Ca # 77
coordinates: [ 0.8028678400000000, 0.9671718300000000, 0.5709435100000000 ]
mass: 40.078000
- symbol: Ca # 78
coordinates: [ 0.1971321600000000, 0.4671718300000000, 0.9290564900000000 ]
mass: 40.078000
- symbol: Ca # 79
coordinates: [ 0.1971321600000000, 0.0328281700000000, 0.4290564900000000 ]
mass: 40.078000
- symbol: Ca # 80
coordinates: [ 0.8028678400000000, 0.5328281700000000, 0.0709435100000000 ]
mass: 40.078000
- symbol: Ca # 81
coordinates: [ 0.8496976200000000, 0.5363322500000000, 0.5895894100000000 ]
mass: 40.078000
- symbol: Ca # 82
coordinates: [ 0.1503023800000000, 0.0363322500000000, 0.9104105900000000 ]
mass: 40.078000
- symbol: Ca # 83
coordinates: [ 0.1503023800000000, 0.4636677500000000, 0.4104105900000000 ]
mass: 40.078000
- symbol: Ca # 84
coordinates: [ 0.8496976200000000, 0.9636677500000000, 0.0895894100000000 ]
mass: 40.078000
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
- 81
- 82
- 83
- 84
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.