Materials id 572864 / Rb5Th(PS4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-572864-band.png

Phonon DOS

../../_images/mp-572864-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-572864-tprops.png

POSCAR.yaml

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

lattice:
- [    13.3109839999999995,     0.0000000000000000,    -0.0607307900000000 ] # a
- [     0.0000000000000000,     9.9354580099999996,     0.0000000000000000 ] # b
- [    -3.7609243100000000,     0.0000000000000000,    17.9501361000000017 ] # c
points:
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  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.0180002700000000,  0.8184182600000000,  0.6300540600000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.9819997300000000,  0.1815817400000000,  0.3699459400000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.3442620200000000,  0.6175894600000000,  0.6917755200000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.6895763300000000,  0.8339524400000000,  0.2830521200000000 ]
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- symbol: Rb # 6
  coordinates: [  0.3442620200000000,  0.8824105400000000,  0.1917755200000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.3529182400000000,  0.8564046900000000,  0.9527309600000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.6557379800000001,  0.3824105400000000,  0.3082244800000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.0127525000000000,  0.8764151500000000,  0.8751426900000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.6557379800000001,  0.1175894600000000,  0.8082244800000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.9872474999999999,  0.3764151500000000,  0.6248573100000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.6470817600000000,  0.3564046900000000,  0.5472690400000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.9872474999999999,  0.1235848500000000,  0.1248573100000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.3529182400000000,  0.6435953100000000,  0.4527309600000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.6470817600000000,  0.1435953100000000,  0.0472690400000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.6895763300000000,  0.6660475600000000,  0.7830521200000000 ]
  mass: 85.467800
- symbol: Rb # 17
  coordinates: [  0.3104236700000000,  0.1660475600000000,  0.7169478800000000 ]
  mass: 85.467800
- symbol: Rb # 18
  coordinates: [  0.9819997300000000,  0.3184182600000000,  0.8699459400000000 ]
  mass: 85.467800
- symbol: Rb # 19
  coordinates: [  0.0180002700000000,  0.6815817400000000,  0.1300540600000000 ]
  mass: 85.467800
- symbol: Rb # 20
  coordinates: [  0.0127525000000000,  0.6235848500000000,  0.3751426900000000 ]
  mass: 85.467800
- symbol: Th # 21
  coordinates: [  0.3186632400000000,  0.3986659700000000,  0.9656749100000001 ]
  mass: 232.038060
- symbol: Th # 22
  coordinates: [  0.3186632400000000,  0.1013340300000000,  0.4656749100000000 ]
  mass: 232.038060
- symbol: Th # 23
  coordinates: [  0.6813367600000000,  0.8986659700000000,  0.5343250899999999 ]
  mass: 232.038060
- symbol: Th # 24
  coordinates: [  0.6813367600000000,  0.6013340300000000,  0.0343250900000000 ]
  mass: 232.038060
- symbol: P  # 25
  coordinates: [  0.4705440900000000,  0.9076943900000000,  0.6320713200000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.1471762700000000,  0.8992584800000000,  0.3193233100000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.1471762700000000,  0.6007415200000000,  0.8193233100000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.2159756600000000,  0.3680374000000000,  0.5186877000000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.8528237300000000,  0.3992584800000000,  0.1806766900000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.7840243400000000,  0.8680374000000000,  0.9813123000000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.5294559100000000,  0.0923056100000000,  0.3679286800000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.7840243400000000,  0.6319626000000000,  0.4813123000000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.2159756600000000,  0.1319626000000000,  0.0186877000000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.8528237300000000,  0.1007415200000000,  0.6806766900000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.4705440900000000,  0.5923056100000000,  0.1320713200000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.5294559100000000,  0.4076943900000000,  0.8679286800000000 ]
  mass: 30.973762
- symbol: S  # 37
  coordinates: [  0.8515293800000000,  0.6928106100000000,  0.9567300399999999 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1579425000000000,  0.9577655300000000,  0.0468174100000000 ]
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- symbol: S  # 39
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  coordinates: [  0.2336657000000000,  0.0682072900000000,  0.3067237700000000 ]
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  coordinates: [  0.6314440300000000,  0.8380501000000000,  0.9328189400000000 ]
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- symbol: S  # 54
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  coordinates: [  0.7900525000000000,  0.6477143600000000,  0.5938910500000000 ]
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  coordinates: [  0.3685559700000000,  0.1619499000000000,  0.0671810600000000 ]
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  coordinates: [  0.1582888100000000,  0.9025860100000000,  0.4337683300000000 ]
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  coordinates: [  0.5463171700000000,  0.7576476599999999,  0.1023209000000000 ]
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  coordinates: [  0.7927225300000000,  0.2740862300000000,  0.7105660000000000 ]
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  coordinates: [  0.5273848200000000,  0.4253731900000000,  0.0860552300000000 ]
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  coordinates: [  0.2099475000000000,  0.3522856400000000,  0.4061089500000000 ]
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  coordinates: [  0.2072774700000000,  0.7740862300000000,  0.7894340000000000 ]
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  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

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