Materials id 18255 / RbSm(PO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-18255-band.png

Phonon DOS

../../_images/mp-18255-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18255-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8882991599999999,     0.0000000000000000,    -0.0056590300000000 ] # a
- [     0.0000000000000000,    12.7977851800000000,     0.0000000000000000 ] # b
- [    -3.8529591600000002,     0.0000000000000000,     9.8837088400000006 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 10
  coordinates: [  0.8544315400000000,  0.0081118000000000,  0.5843075900000000 ]
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- symbol: O  # 11
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- symbol: O  # 12
  coordinates: [  0.1455684600000000,  0.9918882000000000,  0.4156924100000000 ]
  mass: 15.999400
- symbol: O  # 13
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- symbol: O  # 14
  coordinates: [  0.6005607700000000,  0.1266139000000000,  0.4426198400000000 ]
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- symbol: O  # 15
  coordinates: [  0.6005607700000000,  0.8733861000000001,  0.9426198400000000 ]
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- symbol: O  # 16
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  coordinates: [  0.5691117900000000,  0.0668007600000000,  0.9069879300000000 ]
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- symbol: O  # 21
  coordinates: [  0.2186337100000000,  0.0372336900000000,  0.1725812400000000 ]
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  coordinates: [  0.7813662900000000,  0.0372336900000000,  0.3274187600000000 ]
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  coordinates: [  0.7813662900000000,  0.9627663100000000,  0.8274187600000000 ]
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- symbol: O  # 24
  coordinates: [  0.2186337100000000,  0.9627663100000000,  0.6725812400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0583244400000000,  0.7476881700000000,  0.6113929400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9416755600000000,  0.7476881700000000,  0.8886070600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9416755600000000,  0.2523118300000000,  0.3886070600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0583244400000000,  0.2523118300000000,  0.1113929400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7896449100000000,  0.3054957900000000,  0.8940490900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2103550900000000,  0.3054957900000000,  0.6059509100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2103550900000000,  0.6945042100000000,  0.1059509100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7896449100000000,  0.6945042100000000,  0.3940490900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6455684600000000,  0.5081118000000000,  0.9156924100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3544315400000000,  0.5081118000000000,  0.5843075900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3544315400000000,  0.4918882000000000,  0.0843075900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6455684600000000,  0.4918882000000000,  0.4156924100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8994392300000000,  0.6266138999999999,  0.0573801600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1005607700000000,  0.6266138999999999,  0.4426198400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1005607700000000,  0.3733861000000000,  0.9426198400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8994392300000000,  0.3733861000000000,  0.5573801600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0691117900000000,  0.4331992400000000,  0.4069879300000000 ]
  mass: 15.999400
- symbol: O  # 42
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- symbol: O  # 43
  coordinates: [  0.9308882100000000,  0.5668007600000000,  0.5930120700000000 ]
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- symbol: O  # 44
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- symbol: O  # 45
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- symbol: O  # 48
  coordinates: [  0.7186337100000000,  0.4627663100000000,  0.6725812400000000 ]
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- symbol: P  # 49
  coordinates: [  0.2799548700000000,  0.9749985900000000,  0.5564365400000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.7200451300000000,  0.9749985900000000,  0.9435634600000000 ]
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- symbol: P  # 51
  coordinates: [  0.7200451300000000,  0.0250014100000000,  0.4435634600000000 ]
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  coordinates: [  0.2799548700000000,  0.0250014100000000,  0.0564365400000000 ]
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- symbol: P  # 53
  coordinates: [  0.5413902300000000,  0.1658776800000000,  0.9894256000000000 ]
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- symbol: P  # 55
  coordinates: [  0.4586097700000000,  0.8341223200000000,  0.0105744000000000 ]
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  coordinates: [  0.5413902300000000,  0.8341223200000000,  0.4894256000000000 ]
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  coordinates: [  0.7799548700000000,  0.4749985900000000,  0.5564365400000000 ]
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  coordinates: [  0.2200451300000000,  0.4749985900000000,  0.9435634600000000 ]
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  coordinates: [  0.7799548700000000,  0.5250014100000000,  0.0564365400000000 ]
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- symbol: P  # 64
  coordinates: [  0.0413902300000000,  0.3341223200000000,  0.4894256000000000 ]
  mass: 30.973762
- symbol: Rb # 65
  coordinates: [  0.5000000000000000,  0.6892096400000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 66
  coordinates: [  0.5000000000000000,  0.3107903600000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 67
  coordinates: [  0.0000000000000000,  0.1892096400000000,  0.7500000000000000 ]
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- symbol: Rb # 68
  coordinates: [  0.0000000000000000,  0.8107903600000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Sm # 69
  coordinates: [  0.5000000000000000,  0.3784234900000000,  0.7500000000000000 ]
  mass: 150.360000
- symbol: Sm # 70
  coordinates: [  0.5000000000000000,  0.6215765100000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 71
  coordinates: [  0.0000000000000000,  0.8784234900000000,  0.7500000000000000 ]
  mass: 150.360000
- symbol: Sm # 72
  coordinates: [  0.0000000000000000,  0.1215765100000000,  0.2500000000000000 ]
  mass: 150.360000
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