Materials id 560571 / LaPS4 / I4_1/acd (142)

Phonon band structure

../../_images/mp-560571-band.png

Phonon DOS

../../_images/mp-560571-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560571-tprops.png

POSCAR.yaml

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

lattice:
- [    10.9455276399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.9455276399999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.2552976899999990 ] # c
points:
- symbol: La # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 10
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 11
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 138.905470
- symbol: La # 13
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 15
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 16
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: P  # 17
  coordinates: [  0.9635043599999999,  0.7500000000000000,  0.3750000000000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.5364956400000001,  0.7500000000000000,  0.8750000000000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.4635043600000000,  0.7500000000000000,  0.3750000000000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.0364956400000000,  0.7500000000000000,  0.8750000000000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.2500000000000000,  0.9635043599999999,  0.6250000000000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.2500000000000000,  0.4635043600000000,  0.6250000000000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7500000000000000,  0.0364956400000000,  0.6250000000000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.7500000000000000,  0.5364956400000001,  0.6250000000000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.4635043600000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.0364956400000000,  0.2500000000000000,  0.3750000000000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.9635043599999999,  0.2500000000000000,  0.8750000000000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.5364956400000001,  0.2500000000000000,  0.3750000000000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.7500000000000000,  0.4635043600000000,  0.1250000000000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.7500000000000000,  0.9635043599999999,  0.1250000000000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.2500000000000000,  0.5364956400000001,  0.1250000000000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.2500000000000000,  0.0364956400000000,  0.1250000000000000 ]
  mass: 30.973762
- symbol: S  # 33
  coordinates: [  0.8616615700000000,  0.0934339800000000,  0.8737106800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0934339800000000,  0.3616615700000000,  0.6237106800000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4300983200000000,  0.2510954100000000,  0.4621443900000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9065660200000000,  0.6383384300000000,  0.6237106800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3616615700000000,  0.4065660200000000,  0.8737106800000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4065660200000000,  0.3616615700000000,  0.6262893200000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.9300983200000000,  0.7489045900000000,  0.7878556100000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7510954100000000,  0.4300983200000000,  0.7121443900000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0934339800000000,  0.8616615700000000,  0.6262893200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.5934339800000000,  0.6383384300000000,  0.6262893200000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.2510954100000000,  0.0699016800000000,  0.7121443900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5699016800000000,  0.2489045900000000,  0.7878556100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.0699016800000000,  0.7510954100000000,  0.4621443900000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6383384300000000,  0.5934339800000000,  0.8737106800000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.3616615700000000,  0.9065660200000000,  0.3762893200000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.8616615700000000,  0.5934339800000000,  0.3762893200000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.4300983200000000,  0.7510954100000000,  0.7878556100000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.2489045900000000,  0.0699016800000000,  0.5378556100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7510954100000000,  0.9300983200000000,  0.5378556100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.9065660200000000,  0.1383384300000000,  0.6262893200000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.4065660200000000,  0.8616615700000000,  0.6237106800000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.5699016800000000,  0.7489045900000000,  0.4621443900000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.5934339800000000,  0.1383384300000000,  0.6237106800000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.2489045900000000,  0.5699016800000000,  0.7121443900000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.9300983200000000,  0.2489045900000000,  0.4621443900000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.0699016800000000,  0.2510954100000000,  0.7878556100000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.1383384300000000,  0.9065660200000000,  0.8737106800000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.6383384300000000,  0.0934339800000000,  0.3762893200000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.7489045900000000,  0.9300983200000000,  0.7121443900000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.2510954100000000,  0.5699016800000000,  0.5378556100000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.7489045900000000,  0.4300983200000000,  0.5378556100000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.1383384300000000,  0.4065660200000000,  0.3762893200000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.3616615700000000,  0.5934339800000000,  0.3737106800000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.5934339800000000,  0.8616615700000000,  0.1237106800000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.9300983200000000,  0.7510954100000000,  0.9621443900000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.4065660200000000,  0.1383384300000000,  0.1237106800000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.8616615700000000,  0.9065660200000000,  0.3737106800000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.9065660200000000,  0.8616615700000000,  0.1262893200000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.4300983200000000,  0.2489045900000000,  0.2878556100000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.2510954100000000,  0.9300983200000000,  0.2121443900000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.5934339800000000,  0.3616615700000000,  0.1262893200000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.0934339800000000,  0.1383384300000000,  0.1262893200000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.7510954100000000,  0.5699016800000000,  0.2121443900000000 ]
  mass: 32.065000
- symbol: S  # 76
  coordinates: [  0.0699016800000000,  0.7489045900000000,  0.2878556100000000 ]
  mass: 32.065000
- symbol: S  # 77
  coordinates: [  0.5699016800000000,  0.2510954100000000,  0.9621443900000000 ]
  mass: 32.065000
- symbol: S  # 78
  coordinates: [  0.1383384300000000,  0.0934339800000000,  0.3737106800000000 ]
  mass: 32.065000
- symbol: S  # 79
  coordinates: [  0.8616615700000000,  0.4065660200000000,  0.8762893200000000 ]
  mass: 32.065000
- symbol: S  # 80
  coordinates: [  0.3616615700000000,  0.0934339800000000,  0.8762893200000000 ]
  mass: 32.065000
- symbol: S  # 81
  coordinates: [  0.9300983200000000,  0.2510954100000000,  0.2878556100000000 ]
  mass: 32.065000
- symbol: S  # 82
  coordinates: [  0.7489045900000000,  0.5699016800000000,  0.0378556100000000 ]
  mass: 32.065000
- symbol: S  # 83
  coordinates: [  0.2510954100000000,  0.4300983200000000,  0.0378556100000000 ]
  mass: 32.065000
- symbol: S  # 84
  coordinates: [  0.4065660200000000,  0.6383384300000000,  0.1262893200000000 ]
  mass: 32.065000
- symbol: S  # 85
  coordinates: [  0.9065660200000000,  0.3616615700000000,  0.1237106800000000 ]
  mass: 32.065000
- symbol: S  # 86
  coordinates: [  0.0699016800000000,  0.2489045900000000,  0.9621443900000000 ]
  mass: 32.065000
- symbol: S  # 87
  coordinates: [  0.0934339800000000,  0.6383384300000000,  0.1237106800000000 ]
  mass: 32.065000
- symbol: S  # 88
  coordinates: [  0.7489045900000000,  0.0699016800000000,  0.2121443900000000 ]
  mass: 32.065000
- symbol: S  # 89
  coordinates: [  0.4300983200000000,  0.7489045900000000,  0.9621443900000000 ]
  mass: 32.065000
- symbol: S  # 90
  coordinates: [  0.5699016800000000,  0.7510954100000000,  0.2878556100000000 ]
  mass: 32.065000
- symbol: S  # 91
  coordinates: [  0.6383384300000000,  0.4065660200000000,  0.3737106800000000 ]
  mass: 32.065000
- symbol: S  # 92
  coordinates: [  0.1383384300000000,  0.5934339800000000,  0.8762893200000000 ]
  mass: 32.065000
- symbol: S  # 93
  coordinates: [  0.2489045900000000,  0.4300983200000000,  0.2121443900000000 ]
  mass: 32.065000
- symbol: S  # 94
  coordinates: [  0.7510954100000000,  0.0699016800000000,  0.0378556100000000 ]
  mass: 32.065000
- symbol: S  # 95
  coordinates: [  0.2489045900000000,  0.9300983200000000,  0.0378556100000000 ]
  mass: 32.065000
- symbol: S  # 96
  coordinates: [  0.6383384300000000,  0.9065660200000000,  0.8762893200000000 ]
  mass: 32.065000
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

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.

license