Materials id 556841 / LaTmS3 / Pnma (62)

Phonon band structure

../../_images/mp-556841-band.png

Phonon DOS

../../_images/mp-556841-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556841-tprops.png

POSCAR.yaml

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

lattice:
- [    16.2402945099999982,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     3.9486678500000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.0994446599999996 ] # c
points:
- symbol: La # 1
  coordinates: [  0.6934463800000000,  0.7500000000000000,  0.0789438800000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.3427537200000000,  0.2500000000000000,  0.2461025900000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.8427537200000000,  0.2500000000000000,  0.2538974100000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.3303537000000000,  0.7500000000000000,  0.5875444100000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.1572462800000000,  0.7500000000000000,  0.7461025900000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.8065536200000000,  0.2500000000000000,  0.5789438800000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.6572462800000000,  0.7500000000000000,  0.7538974100000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.3065536200000000,  0.2500000000000000,  0.9210561200000000 ]
  mass: 138.905470
- symbol: La # 9
  coordinates: [  0.1696463000000000,  0.2500000000000000,  0.0875444100000000 ]
  mass: 138.905470
- symbol: La # 10
  coordinates: [  0.1934463800000000,  0.7500000000000000,  0.4210561200000000 ]
  mass: 138.905470
- symbol: La # 11
  coordinates: [  0.6696463000000000,  0.2500000000000000,  0.4124555900000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.8303537000000000,  0.7500000000000000,  0.9124555900000000 ]
  mass: 138.905470
- symbol: Tm # 13
  coordinates: [  0.4037603600000000,  0.2500000000000000,  0.7498448900000000 ]
  mass: 168.934210
- symbol: Tm # 14
  coordinates: [  0.9334147400000000,  0.2500000000000000,  0.0788923000000000 ]
  mass: 168.934210
- symbol: Tm # 15
  coordinates: [  0.4434525700000000,  0.7500000000000000,  0.0686278200000000 ]
  mass: 168.934210
- symbol: Tm # 16
  coordinates: [  0.9037603600000000,  0.2500000000000000,  0.7501551100000000 ]
  mass: 168.934210
- symbol: Tm # 17
  coordinates: [  0.9434525700000000,  0.7500000000000000,  0.4313721800000000 ]
  mass: 168.934210
- symbol: Tm # 18
  coordinates: [  0.5665852600000000,  0.7500000000000000,  0.5788923000000000 ]
  mass: 168.934210
- symbol: Tm # 19
  coordinates: [  0.5962396400000000,  0.7500000000000000,  0.2501551100000000 ]
  mass: 168.934210
- symbol: Tm # 20
  coordinates: [  0.0665852600000000,  0.7500000000000000,  0.9211077000000000 ]
  mass: 168.934210
- symbol: Tm # 21
  coordinates: [  0.4334147400000000,  0.2500000000000000,  0.4211077000000000 ]
  mass: 168.934210
- symbol: Tm # 22
  coordinates: [  0.5565474300000000,  0.2500000000000000,  0.9313721800000000 ]
  mass: 168.934210
- symbol: Tm # 23
  coordinates: [  0.0565474300000000,  0.2500000000000000,  0.5686278200000000 ]
  mass: 168.934210
- symbol: Tm # 24
  coordinates: [  0.0962396400000000,  0.7500000000000000,  0.2498448900000000 ]
  mass: 168.934210
- symbol: S  # 25
  coordinates: [  0.7318990700000000,  0.7500000000000000,  0.3215610800000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.9500917400000000,  0.7500000000000000,  0.3072087300000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7091352100000000,  0.7500000000000000,  0.5159788100000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.0499082600000000,  0.2500000000000000,  0.6927912700000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8227533600000000,  0.7500000000000000,  0.6845534000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.3412550100000000,  0.2500000000000000,  0.0624609300000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5425703700000000,  0.7500000000000000,  0.4473932000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.8541460800000000,  0.7500000000000000,  0.1480620200000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.4574296300000000,  0.2500000000000000,  0.5526068000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.5499082600000000,  0.2500000000000000,  0.8072087300000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2908647900000000,  0.2500000000000000,  0.4840211900000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.6458539200000000,  0.2500000000000000,  0.6480620200000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.0593037400000000,  0.2500000000000000,  0.4412662700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5593037400000000,  0.2500000000000000,  0.0587337300000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1587449900000000,  0.7500000000000000,  0.5624609300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.4651591700000000,  0.7500000000000000,  0.6826790600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.4406962600000000,  0.7500000000000000,  0.9412662700000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.9651591700000000,  0.7500000000000000,  0.8173209400000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6587449900000000,  0.7500000000000000,  0.9375390700000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5348408300000000,  0.2500000000000000,  0.3173209400000000 ]
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- symbol: S  # 45
  coordinates: [  0.2318990700000000,  0.7500000000000000,  0.1784389200000000 ]
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- symbol: S  # 46
  coordinates: [  0.4500917400000000,  0.7500000000000000,  0.1927912700000000 ]
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- symbol: S  # 47
  coordinates: [  0.2681009300000000,  0.2500000000000000,  0.6784389199999999 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.0348408300000000,  0.2500000000000000,  0.1826790600000000 ]
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- symbol: S  # 49
  coordinates: [  0.9574296300000000,  0.2500000000000000,  0.9473932000000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.1458539200000000,  0.2500000000000000,  0.8519379800000000 ]
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- symbol: S  # 51
  coordinates: [  0.6772466400000000,  0.2500000000000000,  0.1845534000000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.1772466400000000,  0.2500000000000000,  0.3154466000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.7908647900000000,  0.2500000000000000,  0.0159788100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.3541460800000000,  0.7500000000000000,  0.3519379800000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.8412550100000000,  0.2500000000000000,  0.4375390700000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7681009300000000,  0.2500000000000000,  0.8215610800000001 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2091352100000000,  0.7500000000000000,  0.9840211900000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.9406962600000000,  0.7500000000000000,  0.5587337300000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3227533600000000,  0.7500000000000000,  0.8154466000000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.0425703700000000,  0.7500000000000000,  0.0526068000000000 ]
  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

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