Materials id 540549 / Al(PO3)3 / Cc (9)

Phonon band structure

../../_images/mp-540549-band.png

Phonon DOS

../../_images/mp-540549-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540549-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.9323626899999997,     0.0000000000000000,    -0.0012772500000000 ] # a
- [     0.0000000000000000,    18.8006698300000004,     0.0000000000000000 ] # b
- [    -5.5421481100000003,     0.0000000000000000,     7.4464897399999996 ] # c
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  coordinates: [  0.1609673400000000,  0.2266137200000000,  0.2768487700000000 ]
  mass: 15.999400
- symbol: O  # 156
  coordinates: [  0.6609673400000000,  0.2733862800000000,  0.7768487700000000 ]
  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
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- 131
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- 138
- 139
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- 153
- 154
- 155
- 156

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

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