mp-14065-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.2186735400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 20.4194615500000012, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8514887499999997 ] # c
points:
- symbol: O # 1
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mass: 15.999400
- symbol: O # 2
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mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8070216800000000, 0.6565832900000000, 0.8473484600000000 ]
mass: 15.999400
- symbol: O # 4
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mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3070216800000000, 0.6565832900000000, 0.6526515400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8070216800000000, 0.8434167100000000, 0.3473484600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1929783200000000, 0.3434167100000000, 0.1526515400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6929783200000000, 0.1565832900000000, 0.8473484600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6500979099999999, 0.0984631700000000, 0.0678546100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1500979100000000, 0.4015368300000000, 0.9321453900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8499020900000001, 0.9015368300000000, 0.5678546100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3499020900000000, 0.5984631700000000, 0.4321453900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3499020900000000, 0.9015368300000000, 0.9321453900000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8499020900000001, 0.5984631700000000, 0.0678546100000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1500979100000000, 0.0984631700000000, 0.4321453900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6500979099999999, 0.4015368300000000, 0.5678546100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6711512400000000, 0.4827467600000000, 0.3628698500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1711512400000000, 0.0172532400000000, 0.6371301500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8288487600000000, 0.5172532399999999, 0.8628698500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3288487600000000, 0.9827467600000001, 0.1371301500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3288487600000000, 0.5172532399999999, 0.6371301500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8288487600000000, 0.9827467600000001, 0.3628698500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1711512400000000, 0.4827467600000000, 0.1371301500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6711512400000000, 0.0172532400000000, 0.8628698500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.9524841800000000, 0.2144305400000000, 0.3049842900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5873108700000000, 0.1119680100000000, 0.2970888200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4524841800000000, 0.2855694600000000, 0.6950157100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0475158200000000, 0.7144305399999999, 0.1950157100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0475158200000000, 0.7855694600000001, 0.6950157100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5475158200000000, 0.7144305399999999, 0.3049842900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4524841800000000, 0.2144305400000000, 0.1950157100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9524841800000000, 0.2855694600000000, 0.8049842900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6182280500000000, 0.4156530100000000, 0.0624099700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1182280500000000, 0.0843469900000000, 0.9375900300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8817719500000000, 0.5843469900000000, 0.5624099700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3817719500000000, 0.9156530100000000, 0.4375900300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3817719500000000, 0.5843469900000000, 0.9375900300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8817719500000000, 0.9156530100000000, 0.0624099700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1182280500000000, 0.4156530100000000, 0.4375900300000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6182280500000000, 0.0843469900000000, 0.5624099700000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8967773200000000, 0.2232863700000000, 0.0675457500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3967773200000000, 0.2767136300000000, 0.9324542500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6032226800000000, 0.7767136300000000, 0.5675457500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1032226800000000, 0.7232863700000000, 0.4324542500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1032226800000000, 0.7767136300000000, 0.9324542500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6032226800000000, 0.7232863700000000, 0.0675457500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.3967773200000000, 0.2232863700000000, 0.4324542500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8967773200000000, 0.2767136300000000, 0.5675457500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.5873108700000000, 0.3880319900000000, 0.7970888200000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0873108700000000, 0.1119680100000000, 0.2029111800000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.9126891300000000, 0.6119680100000000, 0.2970888200000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.4126891300000000, 0.8880319900000000, 0.7029111800000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.4126891300000000, 0.6119680100000000, 0.2029111800000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.9126891300000000, 0.8880319900000000, 0.7970888200000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.0873108700000000, 0.3880319900000000, 0.7029111800000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.5475158200000000, 0.7855694600000001, 0.8049842900000000 ]
mass: 15.999400
- symbol: Na # 57
coordinates: [ 0.7516885200000000, 0.1756287100000000, 0.6630855300000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.2516885200000000, 0.3243712900000000, 0.3369144700000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.7483114800000000, 0.8243712900000000, 0.1630855300000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.2483114800000000, 0.6756287100000000, 0.8369144700000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.2483114800000000, 0.8243712900000000, 0.3369144700000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.7483114800000000, 0.6756287100000000, 0.6630855300000000 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.2516885200000000, 0.1756287100000000, 0.8369144700000000 ]
mass: 22.989769
- symbol: Na # 64
coordinates: [ 0.7516885200000000, 0.3243712900000000, 0.1630855300000000 ]
mass: 22.989769
- symbol: Na # 65
coordinates: [ 0.7623938200000000, 0.0033034100000000, 0.1745830500000000 ]
mass: 22.989769
- symbol: Na # 66
coordinates: [ 0.2623938200000000, 0.4966965900000000, 0.8254169500000000 ]
mass: 22.989769
- symbol: Na # 67
coordinates: [ 0.2623938200000000, 0.0033034100000000, 0.3254169500000000 ]
mass: 22.989769
- symbol: Na # 68
coordinates: [ 0.7623938200000000, 0.4966965900000000, 0.6745830500000000 ]
mass: 22.989769
- symbol: Na # 69
coordinates: [ 0.2376061800000000, 0.9966965900000000, 0.8254169500000000 ]
mass: 22.989769
- symbol: Na # 70
coordinates: [ 0.7376061800000000, 0.5033034100000000, 0.1745830500000000 ]
mass: 22.989769
- symbol: Na # 71
coordinates: [ 0.7376061800000000, 0.9966965900000000, 0.6745830500000000 ]
mass: 22.989769
- symbol: Na # 72
coordinates: [ 0.2376061800000000, 0.5033034100000000, 0.3254169500000000 ]
mass: 22.989769
- symbol: Ti # 73
coordinates: [ 0.7878210100000000, 0.3340294300000000, 0.6856483200000000 ]
mass: 47.867000
- symbol: Ti # 74
coordinates: [ 0.7878210100000000, 0.1659705700000000, 0.1856483200000000 ]
mass: 47.867000
- symbol: Ti # 75
coordinates: [ 0.2878210100000000, 0.3340294300000000, 0.8143516800000000 ]
mass: 47.867000
- symbol: Ti # 76
coordinates: [ 0.7121789900000000, 0.8340294300000000, 0.6856483200000000 ]
mass: 47.867000
- symbol: Ti # 77
coordinates: [ 0.2121789900000000, 0.6659705700000000, 0.3143516800000000 ]
mass: 47.867000
- symbol: Ti # 78
coordinates: [ 0.2121789900000000, 0.8340294300000000, 0.8143516800000000 ]
mass: 47.867000
- symbol: Ti # 79
coordinates: [ 0.7121789900000000, 0.6659705700000000, 0.1856483200000000 ]
mass: 47.867000
- symbol: Ti # 80
coordinates: [ 0.2878210100000000, 0.1659705700000000, 0.3143516800000000 ]
mass: 47.867000
- symbol: Zn # 81
coordinates: [ 0.2547214100000000, 0.7584965100000000, 0.0797178300000000 ]
mass: 65.409000
- symbol: Zn # 82
coordinates: [ 0.2452785900000000, 0.2415034900000000, 0.5797178300000000 ]
mass: 65.409000
- symbol: Zn # 83
coordinates: [ 0.7547214100000000, 0.7415034900000000, 0.9202821700000000 ]
mass: 65.409000
- symbol: Zn # 84
coordinates: [ 0.7843084800000000, 0.4278023800000000, 0.9196256800000000 ]
mass: 65.409000
- symbol: Zn # 85
coordinates: [ 0.2547214100000000, 0.7415034900000000, 0.5797178300000000 ]
mass: 65.409000
- symbol: Zn # 86
coordinates: [ 0.7547214100000000, 0.7584965100000000, 0.4202821700000000 ]
mass: 65.409000
- symbol: Zn # 87
coordinates: [ 0.2452785900000000, 0.2584965100000000, 0.0797178300000000 ]
mass: 65.409000
- symbol: Zn # 88
coordinates: [ 0.7452785900000000, 0.2415034900000000, 0.9202821700000000 ]
mass: 65.409000
- symbol: Zn # 89
coordinates: [ 0.2843084800000000, 0.0721976200000000, 0.0803743200000000 ]
mass: 65.409000
- symbol: Zn # 90
coordinates: [ 0.7156915200000000, 0.5721976200000000, 0.4196256800000000 ]
mass: 65.409000
- symbol: Zn # 91
coordinates: [ 0.2156915200000000, 0.9278023800000000, 0.5803743200000000 ]
mass: 65.409000
- symbol: Zn # 92
coordinates: [ 0.7843084800000000, 0.0721976200000000, 0.4196256800000000 ]
mass: 65.409000
- symbol: Zn # 93
coordinates: [ 0.7156915200000000, 0.9278023800000000, 0.9196256800000000 ]
mass: 65.409000
- symbol: Zn # 94
coordinates: [ 0.2843084800000000, 0.4278023800000000, 0.5803743200000000 ]
mass: 65.409000
- symbol: Zn # 95
coordinates: [ 0.2156915200000000, 0.5721976200000000, 0.0803743200000000 ]
mass: 65.409000
- symbol: Zn # 96
coordinates: [ 0.7452785900000000, 0.2584965100000000, 0.4202821700000000 ]
mass: 65.409000
- symbol: Ge # 97
coordinates: [ 0.7814041400000000, 0.0888964800000000, 0.9284807800000000 ]
mass: 72.640000
- symbol: Ge # 98
coordinates: [ 0.2814041400000000, 0.4111035200000000, 0.0715192200000000 ]
mass: 72.640000
- symbol: Ge # 99
coordinates: [ 0.7185958600000000, 0.9111035199999999, 0.4284807800000000 ]
mass: 72.640000
- symbol: Ge # 100
coordinates: [ 0.2185958600000000, 0.5888964800000001, 0.5715192200000000 ]
mass: 72.640000
- symbol: Ge # 101
coordinates: [ 0.2185958600000000, 0.9111035199999999, 0.0715192200000000 ]
mass: 72.640000
- symbol: Ge # 102
coordinates: [ 0.7185958600000000, 0.5888964800000001, 0.9284807800000000 ]
mass: 72.640000
- symbol: Ge # 103
coordinates: [ 0.2814041400000000, 0.0888964800000000, 0.5715192200000000 ]
mass: 72.640000
- symbol: Ge # 104
coordinates: [ 0.7814041400000000, 0.4111035200000000, 0.4284807800000000 ]
mass: 72.640000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
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.