Materials id 13563 / YP5O14 / Pnma (62)

Phonon band structure

../../_images/mp-13563-band.png

Phonon DOS

../../_images/mp-13563-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13563-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7323890700000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.7271910500000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9859689500000002 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
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- symbol: O  # 3
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- symbol: O  # 4
  coordinates: [  0.9928977200000000,  0.6365083800000000,  0.8471384700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9928977200000000,  0.8634916200000000,  0.8471384700000000 ]
  mass: 15.999400
- symbol: O  # 6
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- symbol: O  # 7
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  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0071022800000000,  0.3634916200000000,  0.1528615300000000 ]
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- symbol: O  # 9
  coordinates: [  0.6667867400000000,  0.0299962100000000,  0.1556865200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1667867400000000,  0.4700037900000000,  0.3443134800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8332132600000000,  0.9700037900000000,  0.6556865200000001 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3332132600000000,  0.5299962100000000,  0.8443134799999999 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3332132600000000,  0.9700037900000000,  0.8443134799999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8332132600000000,  0.5299962100000000,  0.6556865200000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1667867400000000,  0.0299962100000000,  0.3443134800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6667867400000000,  0.4700037900000000,  0.1556865200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8432516200000000,  0.1186105900000000,  0.8393578400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3432516200000000,  0.3813894100000000,  0.6606421600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6567483800000000,  0.8813894100000000,  0.3393578400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3884921500000000,  0.9929551700000000,  0.1797124600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1567483800000000,  0.6186105900000000,  0.1606421600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6567483800000000,  0.6186105900000000,  0.3393578400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3432516200000000,  0.1186105900000000,  0.6606421600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8432516200000000,  0.3813894100000000,  0.8393578400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7302406600000000,  0.2500000000000000,  0.0571520800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2302406600000000,  0.2500000000000000,  0.4428479200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7697593400000000,  0.7500000000000000,  0.5571520800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2697593400000000,  0.7500000000000000,  0.9428479200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4751577000000000,  0.3470331700000000,  0.0631799000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9751577000000000,  0.1529668300000000,  0.4368201000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0248423000000000,  0.6529668300000000,  0.5631799000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5248423000000000,  0.8470331700000000,  0.9368201000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5248423000000000,  0.6529668300000000,  0.9368201000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0248423000000000,  0.8470331700000000,  0.5631799000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9751577000000000,  0.3470331700000000,  0.4368201000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4751577000000000,  0.1529668300000000,  0.0631799000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0403575200000000,  0.2500000000000000,  0.6696986100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5403575200000000,  0.2500000000000000,  0.8303013900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4596424800000000,  0.7500000000000000,  0.1696986100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9596424800000000,  0.7500000000000000,  0.3303013900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1719232300000000,  0.3715183900000000,  0.8979601400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6719232300000000,  0.1284816100000000,  0.6020398600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3280767700000000,  0.6284816100000000,  0.3979601400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8280767700000000,  0.8715183900000000,  0.1020398600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8280767700000000,  0.6284816100000000,  0.1020398600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3280767700000000,  0.8715183900000000,  0.3979601400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6719232300000000,  0.3715183900000000,  0.6020398600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1719232300000000,  0.1284816100000000,  0.8979601400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3884921500000000,  0.5070448300000000,  0.1797124600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8884921500000000,  0.9929551700000000,  0.3202875400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1115078500000000,  0.4929551700000000,  0.6797124600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6115078500000000,  0.0070448300000000,  0.8202875400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6115078500000000,  0.4929551700000000,  0.8202875400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1115078500000000,  0.0070448300000000,  0.6797124600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8884921500000000,  0.5070448300000000,  0.3202875400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1567483800000000,  0.8813894100000000,  0.1606421600000000 ]
  mass: 15.999400
- symbol: P  # 57
  coordinates: [  0.2419288300000000,  0.0690863600000000,  0.7734142800000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.7419288300000000,  0.4309136400000000,  0.7265857200000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.2580711700000000,  0.9309136400000000,  0.2734142800000000 ]
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- symbol: P  # 60
  coordinates: [  0.7580711700000000,  0.5690863600000000,  0.2265857200000000 ]
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  coordinates: [  0.7580711700000000,  0.9309136400000000,  0.2265857200000000 ]
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  coordinates: [  0.7419288300000000,  0.0690863600000000,  0.7265857200000000 ]
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  coordinates: [  0.2419288300000000,  0.4309136400000000,  0.7734142800000000 ]
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  coordinates: [  0.0100189200000000,  0.4175853500000000,  0.2974959200000000 ]
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- symbol: P  # 71
  coordinates: [  0.9899810800000000,  0.9175853500000000,  0.7025040800000000 ]
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- symbol: P  # 72
  coordinates: [  0.4899810800000000,  0.5824146500000000,  0.7974959200000000 ]
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  coordinates: [  0.4899810800000000,  0.9175853500000000,  0.7974959200000000 ]
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  coordinates: [  0.9899810800000000,  0.5824146500000000,  0.7025040800000000 ]
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  coordinates: [  0.0100189200000000,  0.0824146500000000,  0.2974959200000000 ]
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- symbol: P  # 76
  coordinates: [  0.5100189200000000,  0.4175853500000000,  0.2025040800000000 ]
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- symbol: Y  # 77
  coordinates: [  0.0197586300000000,  0.7500000000000000,  0.0569475200000000 ]
  mass: 88.905850
- symbol: Y  # 78
  coordinates: [  0.5197586300000000,  0.7500000000000000,  0.4430524800000000 ]
  mass: 88.905850
- symbol: Y  # 79
  coordinates: [  0.4802413700000000,  0.2500000000000000,  0.5569475200000000 ]
  mass: 88.905850
- symbol: Y  # 80
  coordinates: [  0.9802413700000000,  0.2500000000000000,  0.9430524800000000 ]
  mass: 88.905850
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