Materials id 32692 / Pr2S3 / I-42d (122)

Phonon band structure

../../_images/mp-32692-band.png

Phonon DOS

../../_images/mp-32692-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-32692-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5288494400000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5288494400000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.5255768200000013 ] # c
points:
- symbol: Pr # 1
  coordinates: [  0.2500000000000000,  0.3808179800000000,  0.8750000000000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.6362136600000000,  0.2430882400000000,  0.4604107200000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9160509999999999 ]
  mass: 140.907650
- symbol: Pr # 4
  coordinates: [  0.7500000000000000,  0.6191820200000000,  0.8750000000000000 ]
  mass: 140.907650
- symbol: Pr # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8339490000000001 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.3637863400000000,  0.7430882400000000,  0.7895892799999999 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.7569117600000000,  0.8637863400000000,  0.7104107200000001 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.6362136600000000,  0.2569117600000000,  0.7895892799999999 ]
  mass: 140.907650
- symbol: Pr # 9
  coordinates: [  0.2430882400000000,  0.1362136600000000,  0.7104107200000001 ]
  mass: 140.907650
- symbol: Pr # 10
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6660509999999999 ]
  mass: 140.907650
- symbol: Pr # 11
  coordinates: [  0.2430882400000000,  0.3637863400000000,  0.5395892799999999 ]
  mass: 140.907650
- symbol: Pr # 12
  coordinates: [  0.8808179800000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 140.907650
- symbol: Pr # 13
  coordinates: [  0.1191820200000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 140.907650
- symbol: Pr # 14
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5839490000000001 ]
  mass: 140.907650
- symbol: Pr # 15
  coordinates: [  0.7569117600000000,  0.6362136600000000,  0.5395892799999999 ]
  mass: 140.907650
- symbol: Pr # 16
  coordinates: [  0.3637863400000000,  0.7569117600000000,  0.4604107200000000 ]
  mass: 140.907650
- symbol: Pr # 17
  coordinates: [  0.7500000000000000,  0.8808179800000000,  0.3750000000000000 ]
  mass: 140.907650
- symbol: Pr # 18
  coordinates: [  0.1362136600000000,  0.7430882400000000,  0.9604107200000001 ]
  mass: 140.907650
- symbol: Pr # 19
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4160510000000000 ]
  mass: 140.907650
- symbol: Pr # 20
  coordinates: [  0.2500000000000000,  0.1191820200000000,  0.3750000000000000 ]
  mass: 140.907650
- symbol: Pr # 21
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3339490000000000 ]
  mass: 140.907650
- symbol: Pr # 22
  coordinates: [  0.8637863400000000,  0.2430882400000000,  0.2895892800000000 ]
  mass: 140.907650
- symbol: Pr # 23
  coordinates: [  0.2569117600000000,  0.3637863400000000,  0.2104107200000000 ]
  mass: 140.907650
- symbol: Pr # 24
  coordinates: [  0.1362136600000000,  0.7569117600000000,  0.2895892800000000 ]
  mass: 140.907650
- symbol: Pr # 25
  coordinates: [  0.7430882400000000,  0.6362136600000000,  0.2104107200000000 ]
  mass: 140.907650
- symbol: Pr # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1660510000000000 ]
  mass: 140.907650
- symbol: Pr # 27
  coordinates: [  0.7430882400000000,  0.8637863400000000,  0.0395892800000000 ]
  mass: 140.907650
- symbol: Pr # 28
  coordinates: [  0.3808179800000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 140.907650
- symbol: Pr # 29
  coordinates: [  0.6191820200000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 140.907650
- symbol: Pr # 30
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0839490000000000 ]
  mass: 140.907650
- symbol: Pr # 31
  coordinates: [  0.2569117600000000,  0.1362136600000000,  0.0395892800000000 ]
  mass: 140.907650
- symbol: Pr # 32
  coordinates: [  0.8637863400000000,  0.2569117600000000,  0.9604107200000001 ]
  mass: 140.907650
- symbol: S  # 33
  coordinates: [  0.5749373200000000,  0.3207527900000000,  0.8963209600000001 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.1730022400000000,  0.0750061600000000,  0.9324698800000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4250626800000000,  0.6792472100000000,  0.8963209600000001 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9250626800000000,  0.3207527900000000,  0.8536790399999999 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.0749373200000000,  0.6792472100000000,  0.8536790399999999 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.8269977600000000,  0.9249938400000000,  0.9324698800000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3269977600000000,  0.0750061600000000,  0.8175301200000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.0810593500000000,  0.8317883000000000,  0.7345143900000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.6682117000000000,  0.5810593500000000,  0.7654856100000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.6730022400000000,  0.9249938400000000,  0.8175301200000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.9189406500000000,  0.1682117000000000,  0.7345143900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.4249938400000000,  0.8269977600000000,  0.6824698800000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.5750061600000000,  0.1730022400000000,  0.6824698800000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3317883000000000,  0.4189406500000000,  0.7654856100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.8207527900000000,  0.5749373200000000,  0.6463209600000001 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.5750061600000000,  0.3269977600000000,  0.5675301200000000 ]
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- symbol: S  # 49
  coordinates: [  0.1792472100000000,  0.0749373200000000,  0.6036790399999999 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.1792472100000000,  0.4250626800000000,  0.6463209600000001 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.4249938400000000,  0.6730022400000000,  0.5675301200000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.9189406500000000,  0.3317883000000000,  0.5154856100000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.0810593500000000,  0.6682117000000000,  0.5154856100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.8207527900000000,  0.9250626800000000,  0.6036790399999999 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3317883000000000,  0.0810593500000000,  0.4845143900000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6682117000000000,  0.9189406500000000,  0.4845143900000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.0749373200000000,  0.8207527900000000,  0.3963209600000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.6730022400000000,  0.5750061600000000,  0.4324698800000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.9250626800000000,  0.1792472100000000,  0.3963209600000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.4250626800000000,  0.8207527900000000,  0.3536790400000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.5749373200000000,  0.1792472100000000,  0.3536790400000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.3269977600000000,  0.4249938400000000,  0.4324698800000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.8269977600000000,  0.5750061600000000,  0.3175301200000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.5810593500000000,  0.3317883000000000,  0.2345143900000000 ]
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- symbol: S  # 65
  coordinates: [  0.1682117000000000,  0.0810593500000000,  0.2654856100000000 ]
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- symbol: S  # 66
  coordinates: [  0.1730022400000000,  0.4249938400000000,  0.3175301200000000 ]
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  coordinates: [  0.4189406500000000,  0.6682117000000000,  0.2345143900000000 ]
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  coordinates: [  0.9249938400000000,  0.3269977600000000,  0.1824698800000000 ]
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  coordinates: [  0.0750061600000000,  0.6730022400000000,  0.1824698800000000 ]
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  coordinates: [  0.8317883000000000,  0.9189406500000000,  0.2654856100000000 ]
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- symbol: S  # 71
  coordinates: [  0.3207527900000000,  0.0749373200000000,  0.1463209600000000 ]
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- symbol: S  # 72
  coordinates: [  0.0750061600000000,  0.8269977600000000,  0.0675301200000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.6792472100000000,  0.5749373200000000,  0.1036790400000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.6792472100000000,  0.9250626800000000,  0.1463209600000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.9249938400000000,  0.1730022400000000,  0.0675301200000000 ]
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- symbol: S  # 76
  coordinates: [  0.4189406500000000,  0.8317883000000000,  0.0154856100000000 ]
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- symbol: S  # 77
  coordinates: [  0.5810593500000000,  0.1682117000000000,  0.0154856100000000 ]
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- symbol: S  # 78
  coordinates: [  0.3207527900000000,  0.4250626800000000,  0.1036790400000000 ]
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- symbol: S  # 79
  coordinates: [  0.8317883000000000,  0.5810593500000000,  0.9845143900000000 ]
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- symbol: S  # 80
  coordinates: [  0.1682117000000000,  0.4189406500000000,  0.9845143900000000 ]
  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

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