m (87)¶

Date page updated: 2018-4-17
Space group type: I4/m (87) / -I 4
Number of formula units (Z): 2
Phonon raw data: mp-555356-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-555356/
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:
- [    18.6108580199999984,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -0.0000000100000000,    18.6108580199999984,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6979430899999999 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.2034014900000000,  0.0722925500000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.4832773700000000,  0.1081795700000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.1371294400000000,  0.9354850100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.6081795700000000,  0.0167226300000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5167226300000000,  0.8918204300000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.8628705600000000,  0.0645149900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.4354850100000000,  0.3628705600000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.5645149900000000,  0.6371294400000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.4277074500000000,  0.7034014900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.3918204300000000,  0.9832773700000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.5722925500000000,  0.2965985100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.7965985100000000,  0.9277074500000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.7034014900000000,  0.5722925500000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.9832773700000000,  0.6081795700000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.6371294400000000,  0.4354850100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.1081795700000000,  0.5167226300000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.0167226300000000,  0.3918204300000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.3628705600000000,  0.5645149900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.9354850100000000,  0.8628705600000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 21
  coordinates: [  0.0645149900000000,  0.1371294400000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 22
  coordinates: [  0.9277074500000000,  0.2034014900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 23
  coordinates: [  0.8918204300000000,  0.4832773700000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 25
  coordinates: [  0.0722925500000000,  0.7965985100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 26
  coordinates: [  0.2965985100000000,  0.4277074500000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Dy # 27
  coordinates: [  0.6927544500000000,  0.2376292500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 28
  coordinates: [  0.3160358500000000,  0.8783551500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 29
  coordinates: [  0.3783551500000000,  0.1839641500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 30
  coordinates: [  0.3072455500000000,  0.7623707500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 31
  coordinates: [  0.7376292500000000,  0.8072455500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 32
  coordinates: [  0.6216448500000000,  0.8160358500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 33
  coordinates: [  0.6839641500000000,  0.1216448500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 34
  coordinates: [  0.2623707500000000,  0.1927544500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 35
  coordinates: [  0.1927544500000000,  0.7376292500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 36
  coordinates: [  0.8160358500000000,  0.3783551500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 37
  coordinates: [  0.8783551500000000,  0.6839641500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 38
  coordinates: [  0.8072455500000000,  0.2623707500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 39
  coordinates: [  0.2376292500000000,  0.3072455500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 40
  coordinates: [  0.1216448500000000,  0.3160358500000000,  0.5000000000000000 ]
  mass: 162.500000
- symbol: Dy # 41
  coordinates: [  0.1839641500000000,  0.6216448500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Dy # 42
  coordinates: [  0.7623707500000000,  0.6927544500000000,  0.0000000000000000 ]
  mass: 162.500000
- symbol: Zn # 43
  coordinates: [  0.2190099800000000,  0.8981428200000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.6018571800000000,  0.7190099800000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.7809900200000000,  0.1018571800000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.3981428200000000,  0.2809900200000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.7190099800000000,  0.3981428200000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.1018571800000000,  0.2190099800000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.2809900200000000,  0.6018571800000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.8981428200000000,  0.7809900200000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Pt # 51
  coordinates: [  0.4626212700000000,  0.7997372900000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 52
  coordinates: [  0.2997372900000000,  0.0373787300000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 53
  coordinates: [  0.7002627100000000,  0.9626212700000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 54
  coordinates: [  0.5373787300000000,  0.2002627100000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 55
  coordinates: [  0.9626212700000000,  0.2997372900000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: Pt # 56
  coordinates: [  0.7997372900000000,  0.5373787300000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 57
  coordinates: [  0.2002627100000000,  0.4626212700000000,  0.0000000000000000 ]
  mass: 195.084000
- symbol: Pt # 58
  coordinates: [  0.0373787300000000,  0.7002627100000000,  0.5000000000000000 ]
  mass: 195.084000
- symbol: O  # 59
  coordinates: [  0.5823377800000000,  0.3011969200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2691899300000000,  0.9644025200000000,  0.2565978800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6027302600000000,  0.0165427700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4834572300000000,  0.1027302600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3280638000000000,  0.1113044800000000,  0.7412837700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7666345500000000,  0.1770826100000000,  0.2518967100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.5355974800000000,  0.7691899300000000,  0.2434021200000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2333654500000000,  0.8229173900000000,  0.7481032900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3972697400000000,  0.9834572300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.4377245600000000,  0.3759999600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3229173900000000,  0.2666345500000000,  0.7518967100000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.7308100700000000,  0.0355974800000000,  0.7434021200000001 ]
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- symbol: O  # 71
  coordinates: [  0.6719362000000000,  0.8886955200000000,  0.7412837700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.3280638000000000,  0.1113044800000000,  0.2587162300000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5165427700000000,  0.8972697400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8759999600000000,  0.0622754400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.3886955200000000,  0.8280638000000000,  0.7587162300000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.4644025200000000,  0.2308100700000000,  0.2434021200000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.3229173900000000,  0.2666345500000000,  0.2481032900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.6113044800000000,  0.1719362000000000,  0.2412837700000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.4644025200000000,  0.2308100700000000,  0.7565978799999999 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5622754400000000,  0.6240000400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.3886955200000000,  0.8280638000000000,  0.2412837700000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.4176622200000000,  0.6988030800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.7666345500000000,  0.1770826100000000,  0.7481032900000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.1988030800000000,  0.0823377800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.6113044800000000,  0.1719362000000000,  0.7587162300000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.7308100700000000,  0.0355974800000000,  0.2565978800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.2691899300000000,  0.9644025200000000,  0.7434021200000001 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.6770826100000000,  0.7333654500000000,  0.7518967100000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.2333654500000000,  0.8229173900000000,  0.2518967100000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: O  # 91
  coordinates: [  0.6719362000000000,  0.8886955200000000,  0.2587162300000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.5355974800000000,  0.7691899300000000,  0.7565978799999999 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.1240000400000000,  0.9377245600000000,  0.0000000000000000 ]
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- symbol: O  # 94
  coordinates: [  0.6770826100000000,  0.7333654500000000,  0.2481032900000000 ]
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- symbol: O  # 95
  coordinates: [  0.8011969200000000,  0.9176622200000000,  0.5000000000000000 ]
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- symbol: O  # 96
  coordinates: [  0.0823377800000000,  0.8011969200000000,  0.5000000000000000 ]
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- symbol: O  # 97
  coordinates: [  0.7691899300000000,  0.4644025200000000,  0.7565978799999999 ]
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- symbol: O  # 98
  coordinates: [  0.1027302600000000,  0.5165427700000000,  0.0000000000000000 ]
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- symbol: O  # 99
  coordinates: [  0.9834572300000000,  0.6027302600000000,  0.5000000000000000 ]
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- symbol: O  # 100
  coordinates: [  0.8280638000000000,  0.6113044800000000,  0.2412837700000000 ]
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- symbol: O  # 101
  coordinates: [  0.2666345500000000,  0.6770826100000000,  0.7518967100000000 ]
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- symbol: O  # 102
  coordinates: [  0.0355974800000000,  0.2691899300000000,  0.7434021200000001 ]
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- symbol: O  # 103
  coordinates: [  0.7333654500000000,  0.3229173900000000,  0.2481032900000000 ]
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- symbol: O  # 104
  coordinates: [  0.8972697400000000,  0.4834572300000000,  0.0000000000000000 ]
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- symbol: O  # 105
  coordinates: [  0.9377245600000000,  0.8759999600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.8229173900000000,  0.7666345500000000,  0.2518967100000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.2308100700000000,  0.5355974800000000,  0.2434021200000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.1719362000000000,  0.3886955200000000,  0.2412837700000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.8280638000000000,  0.6113044800000000,  0.7587162300000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.0165427700000000,  0.3972697400000000,  0.5000000000000000 ]
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- symbol: O  # 111
  coordinates: [  0.3759999600000000,  0.5622754400000000,  0.5000000000000000 ]
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- symbol: O  # 112
  coordinates: [  0.8886955200000000,  0.3280638000000000,  0.2587162300000000 ]
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- symbol: O  # 115
  coordinates: [  0.1113044800000000,  0.6719362000000000,  0.7412837700000000 ]
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- symbol: O  # 116
  coordinates: [  0.9644025200000000,  0.7308100700000000,  0.2565978800000000 ]
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- symbol: O  # 117
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  coordinates: [  0.8886955200000000,  0.3280638000000000,  0.7412837700000000 ]
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- symbol: O  # 119
  coordinates: [  0.9176622200000000,  0.1988030800000000,  0.5000000000000000 ]
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- symbol: O  # 120
  coordinates: [  0.2666345500000000,  0.6770826100000000,  0.2481032900000000 ]
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- symbol: O  # 121
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- symbol: O  # 122
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- symbol: O  # 123
  coordinates: [  0.2308100700000000,  0.5355974800000000,  0.7565978799999999 ]
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- symbol: O  # 124
  coordinates: [  0.7691899300000000,  0.4644025200000000,  0.2434021200000000 ]
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- symbol: O  # 125
  coordinates: [  0.1770826100000000,  0.2333654500000000,  0.2518967100000000 ]
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- symbol: O  # 126
  coordinates: [  0.7333654500000000,  0.3229173900000000,  0.7518967100000000 ]
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- symbol: O  # 127
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- symbol: O  # 128
  coordinates: [  0.1719362000000000,  0.3886955200000000,  0.7587162300000000 ]
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- symbol: O  # 129
  coordinates: [  0.0355974800000000,  0.2691899300000000,  0.2565978800000000 ]
  mass: 15.999400
- symbol: O  # 130
  coordinates: [  0.6240000400000000,  0.4377245600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 131
  coordinates: [  0.1770826100000000,  0.2333654500000000,  0.7481032900000000 ]
  mass: 15.999400
- symbol: O  # 132
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  mass: 15.999400
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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
- 129
- 130
- 131
- 132
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.