Materials id 558469 / Ag2PS3 / P2_1/c (14)

Phonon band structure

../../_images/mp-558469-band.png

Phonon DOS

../../_images/mp-558469-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558469-tprops.png

POSCAR.yaml

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

lattice:
- [     6.4245103300000004,     0.0000000000000000,     0.0015016100000000 ] # a
- [     0.0000000000000000,    11.7202434699999998,     0.0000000000000000 ] # b
- [    -1.1427184100000001,     0.0000000000000000,    19.1184987299999989 ] # c
points:
- symbol: Ag # 1
  coordinates: [  0.6127784900000000,  0.9270446100000000,  0.1699194300000000 ]
  mass: 107.868200
- symbol: Ag # 2
  coordinates: [  0.0245327400000000,  0.2298291100000000,  0.7895954400000000 ]
  mass: 107.868200
- symbol: Ag # 3
  coordinates: [  0.0846233200000000,  0.2941402500000000,  0.0122878100000000 ]
  mass: 107.868200
- symbol: Ag # 4
  coordinates: [  0.4790104000000000,  0.6261705800000000,  0.1041439100000000 ]
  mass: 107.868200
- symbol: Ag # 5
  coordinates: [  0.5197991400000000,  0.3379830300000000,  0.1332778800000000 ]
  mass: 107.868200
- symbol: Ag # 6
  coordinates: [  0.3872215100000000,  0.0729553900000000,  0.8300805700000000 ]
  mass: 107.868200
- symbol: Ag # 7
  coordinates: [  0.0245327400000000,  0.2701708900000000,  0.2895954400000000 ]
  mass: 107.868200
- symbol: Ag # 8
  coordinates: [  0.9089556200000000,  0.9317202500000000,  0.9080982399999999 ]
  mass: 107.868200
- symbol: Ag # 9
  coordinates: [  0.9754672599999999,  0.7701708900000001,  0.2104045600000000 ]
  mass: 107.868200
- symbol: Ag # 10
  coordinates: [  0.3872215100000000,  0.4270446100000000,  0.3300805700000000 ]
  mass: 107.868200
- symbol: Ag # 11
  coordinates: [  0.4802008600000000,  0.8379830300000000,  0.3667221200000000 ]
  mass: 107.868200
- symbol: Ag # 12
  coordinates: [  0.9754672599999999,  0.7298291099999999,  0.7104045600000000 ]
  mass: 107.868200
- symbol: Ag # 13
  coordinates: [  0.0846233200000000,  0.2058597500000000,  0.5122878100000000 ]
  mass: 107.868200
- symbol: Ag # 14
  coordinates: [  0.9153766800000001,  0.7941402500000000,  0.4877121900000000 ]
  mass: 107.868200
- symbol: Ag # 15
  coordinates: [  0.5209896000000001,  0.3738294200000000,  0.8958560900000000 ]
  mass: 107.868200
- symbol: Ag # 16
  coordinates: [  0.0910443800000000,  0.0682797500000000,  0.0919017600000000 ]
  mass: 107.868200
- symbol: Ag # 17
  coordinates: [  0.5197991400000000,  0.1620169700000000,  0.6332778800000000 ]
  mass: 107.868200
- symbol: Ag # 18
  coordinates: [  0.5209896000000001,  0.1261705800000000,  0.3958560900000000 ]
  mass: 107.868200
- symbol: Ag # 19
  coordinates: [  0.4790104000000000,  0.8738294200000000,  0.6041439100000000 ]
  mass: 107.868200
- symbol: Ag # 20
  coordinates: [  0.0910443800000000,  0.4317202500000000,  0.5919017600000001 ]
  mass: 107.868200
- symbol: Ag # 21
  coordinates: [  0.9153766800000001,  0.7058597500000000,  0.9877121900000000 ]
  mass: 107.868200
- symbol: Ag # 22
  coordinates: [  0.4802008600000000,  0.6620169700000000,  0.8667221200000000 ]
  mass: 107.868200
- symbol: Ag # 23
  coordinates: [  0.9089556200000000,  0.5682797500000000,  0.4080982400000000 ]
  mass: 107.868200
- symbol: Ag # 24
  coordinates: [  0.6127784900000000,  0.5729553900000000,  0.6699194300000000 ]
  mass: 107.868200
- symbol: P  # 25
  coordinates: [  0.5411968700000001,  0.0946438600000000,  0.0088299700000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.9505446700000000,  0.0065021500000000,  0.6253359700000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.4588031300000000,  0.5946438600000000,  0.4911700300000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.8336495100000000,  0.5214835900000000,  0.2337141500000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.1663504900000000,  0.0214835900000000,  0.2662858500000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.5411968700000001,  0.4053561400000000,  0.5088299700000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.0494553300000000,  0.5065021500000000,  0.8746640300000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.8336495100000000,  0.9785164100000000,  0.7337141500000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.1663504900000000,  0.4785164100000000,  0.7662858500000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.4588031300000000,  0.9053561400000000,  0.9911700300000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.9505446700000000,  0.4934978500000000,  0.1253359700000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.0494553300000000,  0.9934978500000000,  0.3746640300000000 ]
  mass: 30.973762
- symbol: S  # 37
  coordinates: [  0.9096443100000000,  0.4421812200000000,  0.7020599100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.8418412900000000,  0.3873280100000000,  0.4859488000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1581587100000000,  0.6126719900000001,  0.5140512000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.0984816300000000,  0.8564589500000001,  0.6039126000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0903556900000000,  0.9421812200000000,  0.7979400900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.4735932600000000,  0.3753987700000000,  0.6104181900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6866078000000000,  0.3710016800000000,  0.2571903500000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.9096443100000000,  0.0578187800000000,  0.2020599100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3490188200000000,  0.3128734600000000,  0.4402279200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6977669100000000,  0.0287277300000000,  0.5566660600000000 ]
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- symbol: S  # 47
  coordinates: [  0.8418412900000000,  0.1126719900000000,  0.9859488000000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6509811800000000,  0.8128734600000000,  0.0597720800000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.1234083800000000,  0.1518950600000000,  0.6351978200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8765916200000000,  0.6518950600000000,  0.8648021800000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.8765916200000000,  0.8481049400000000,  0.3648021800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3022330900000000,  0.5287277300000000,  0.9433339400000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.5264067400000000,  0.8753987700000000,  0.8895818100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.3022330900000000,  0.9712722700000000,  0.4433339400000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6438205299999999,  0.8397307400000000,  0.7278595600000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.0903556900000000,  0.5578187800000000,  0.2979400900000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.9015183700000000,  0.3564589500000000,  0.8960874000000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.3561794700000000,  0.1602692600000000,  0.2721404400000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.6977669100000000,  0.4712722700000000,  0.0566660600000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.5264067400000000,  0.6246012300000000,  0.3895818100000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.4735932600000000,  0.1246012300000000,  0.1104181900000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.6438205299999999,  0.6602692600000000,  0.2278595600000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.3490188200000000,  0.1871265400000000,  0.9402279200000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.6509811800000000,  0.6871265400000000,  0.5597720800000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.3133922000000000,  0.8710016800000000,  0.2428096500000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.0984816300000000,  0.6435410499999999,  0.1039126000000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.1581587100000000,  0.8873280099999999,  0.0140512000000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.6866078000000000,  0.1289983200000000,  0.7571903500000000 ]
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- symbol: S  # 69
  coordinates: [  0.1234083800000000,  0.3481049400000000,  0.1351978200000000 ]
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- symbol: S  # 70
  coordinates: [  0.9015183700000000,  0.1435410500000000,  0.3960874000000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.3561794700000000,  0.3397307400000000,  0.7721404400000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.3133922000000000,  0.6289983200000000,  0.7428096500000000 ]
  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

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