Materials id 18677 / PrSc3(BO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-18677-band.png

Phonon DOS

../../_images/mp-18677-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18677-tprops.png

POSCAR.yaml

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

lattice:
- [     7.6798260899999997,     0.0000000000000000,     0.0284911200000000 ] # a
- [     0.0000000000000000,     9.8690909700000002,     0.0000000000000000 ] # b
- [    -3.1334822899999999,     0.0000000000000000,    11.5748872899999995 ] # c
points:
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  mass: 10.811000
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- symbol: B  # 5
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- symbol: B  # 6
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- symbol: B  # 7
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- symbol: B  # 9
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- symbol: B  # 10
  coordinates: [  0.2551902300000000,  0.4756178500000000,  0.0005981200000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.2551902300000000,  0.5243821500000000,  0.5005981200000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.7448097700000000,  0.5243821500000000,  0.9994018800000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.2023407900000000,  0.6958373200000000,  0.7261848300000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.7976592100000000,  0.6958373200000000,  0.7738151700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.7976592100000000,  0.3041626800000000,  0.2738151700000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.2023407900000000,  0.3041626800000000,  0.2261848300000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.3379890300000000,  0.2265878500000000,  0.2949416800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6620109700000000,  0.2265878500000000,  0.2050583200000000 ]
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  coordinates: [  0.6620109700000000,  0.7734121500000000,  0.7050583200000000 ]
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  coordinates: [  0.3379890300000000,  0.7734121500000000,  0.7949416800000000 ]
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  coordinates: [  0.9036982700000000,  0.9104376800000000,  0.0696197300000000 ]
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- symbol: O  # 24
  coordinates: [  0.9036982700000000,  0.0895623200000000,  0.5696197300000000 ]
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- symbol: O  # 25
  coordinates: [  0.7048692400000000,  0.0573864000000000,  0.7409402600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2951307600000000,  0.0573864000000000,  0.7590597400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2951307600000000,  0.9426136000000001,  0.2590597400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7048692400000000,  0.9426136000000001,  0.2409402600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2465002400000000,  0.1157252500000000,  0.4946552600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7534997600000000,  0.1157252500000000,  0.0053447400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7534997600000000,  0.8842747500000000,  0.5053447400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2465002400000000,  0.8842747500000000,  0.9946552600000000 ]
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- symbol: O  # 33
  coordinates: [  0.5678664200000000,  0.7368299200000000,  0.1478662300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4321335800000000,  0.7368299200000000,  0.3521337700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4321335800000000,  0.2631700800000000,  0.8521337700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5678664200000000,  0.2631700800000000,  0.6478662300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3877195000000000,  0.0953632600000000,  0.0683788300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6122805000000000,  0.0953632600000000,  0.4316211700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6122805000000000,  0.9046367400000001,  0.9316211700000000 ]
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- symbol: O  # 40
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- symbol: O  # 41
  coordinates: [  0.8379890300000000,  0.7265878500000000,  0.2949416800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1620109700000000,  0.7265878500000000,  0.2050583200000000 ]
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- symbol: O  # 43
  coordinates: [  0.1620109700000000,  0.2734121500000000,  0.7050583200000000 ]
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  coordinates: [  0.8379890300000000,  0.2734121500000000,  0.7949416800000000 ]
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  coordinates: [  0.4036982700000000,  0.4104376800000000,  0.0696197300000000 ]
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  coordinates: [  0.4036982700000000,  0.5895623200000000,  0.5696197300000000 ]
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- symbol: O  # 49
  coordinates: [  0.2048692400000000,  0.5573863999999999,  0.7409402600000000 ]
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  coordinates: [  0.7951307600000000,  0.5573863999999999,  0.7590597400000000 ]
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  coordinates: [  0.7951307600000000,  0.4426136000000000,  0.2590597400000000 ]
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  coordinates: [  0.2048692400000000,  0.4426136000000000,  0.2409402600000000 ]
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- symbol: O  # 53
  coordinates: [  0.7465002400000000,  0.6157252500000000,  0.4946552600000000 ]
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  coordinates: [  0.2534997600000000,  0.3842747500000000,  0.5053447400000000 ]
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  coordinates: [  0.7465002400000000,  0.3842747500000000,  0.9946552600000000 ]
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  coordinates: [  0.0678664200000000,  0.2368299200000000,  0.1478662300000000 ]
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- symbol: O  # 58
  coordinates: [  0.9321335800000000,  0.2368299200000000,  0.3521337700000000 ]
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  coordinates: [  0.9321335800000000,  0.7631700800000000,  0.8521337700000000 ]
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  coordinates: [  0.0678664200000000,  0.7631700800000000,  0.6478662300000000 ]
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  coordinates: [  0.1122805000000000,  0.4046367400000000,  0.9316211700000000 ]
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  coordinates: [  0.8877195000000000,  0.4046367400000000,  0.5683788300000000 ]
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- symbol: Sc # 65
  coordinates: [  0.5478422400000000,  0.2499918300000000,  0.0254905200000000 ]
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- symbol: Sc # 66
  coordinates: [  0.4521577600000000,  0.2499918300000000,  0.4745094800000000 ]
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- symbol: Sc # 67
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- symbol: Sc # 68
  coordinates: [  0.5478422400000000,  0.7500081700000000,  0.5254905200000000 ]
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  coordinates: [  0.5000000000000000,  0.9261275600000000,  0.7500000000000000 ]
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- symbol: Sc # 70
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- symbol: Sc # 71
  coordinates: [  0.0478422400000000,  0.7499918300000000,  0.0254905200000000 ]
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  coordinates: [  0.9521577600000000,  0.7499918300000000,  0.4745094800000000 ]
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- symbol: Sc # 73
  coordinates: [  0.9521577600000000,  0.2500081700000000,  0.9745094800000000 ]
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  coordinates: [  0.0478422400000000,  0.2500081700000000,  0.5254905200000000 ]
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- symbol: Sc # 76
  coordinates: [  0.0000000000000000,  0.5738724400000000,  0.2500000000000000 ]
  mass: 44.955912
- symbol: Pr # 77
  coordinates: [  0.5000000000000000,  0.4632951000000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 78
  coordinates: [  0.5000000000000000,  0.5367049000000000,  0.2500000000000000 ]
  mass: 140.907650
- symbol: Pr # 79
  coordinates: [  0.0000000000000000,  0.9632951000000000,  0.7500000000000000 ]
  mass: 140.907650
- symbol: Pr # 80
  coordinates: [  0.0000000000000000,  0.0367049000000000,  0.2500000000000000 ]
  mass: 140.907650
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