Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14065-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14065/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
  coordinates: [  0.6929783200000000,  0.3434167100000000,  0.3473484600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1929783200000000,  0.1565832900000000,  0.6526515400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8070216800000000,  0.6565832900000000,  0.8473484600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3070216800000000,  0.8434167100000000,  0.1526515400000000 ]
  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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.