Materials id 571193 / MnP4 / C2/c (15)

Phonon band structure

../../_images/mp-571193-band.png

Phonon DOS

../../_images/mp-571193-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-571193-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4002665000000007,     0.0000000000000000,     0.0239581100000000 ] # a
- [     0.0000000000000000,     5.0464468599999996,     0.0000000000000000 ] # b
- [    -1.6785189000000000,     0.0000000000000000,    21.4266221399999992 ] # c
points:
- symbol: Mn # 1
  coordinates: [  0.3149263600000000,  0.7990997000000000,  0.1819073000000000 ]
  mass: 54.938045
- symbol: Mn # 2
  coordinates: [  0.0756301900000000,  0.1172521300000000,  0.4294530900000000 ]
  mass: 54.938045
- symbol: Mn # 3
  coordinates: [  0.4243698100000000,  0.6172521300000000,  0.0705469100000000 ]
  mass: 54.938045
- symbol: Mn # 4
  coordinates: [  0.1850736400000000,  0.2990997000000000,  0.3180927000000000 ]
  mass: 54.938045
- symbol: Mn # 5
  coordinates: [  0.0756301900000000,  0.8827478700000000,  0.9294530900000000 ]
  mass: 54.938045
- symbol: Mn # 6
  coordinates: [  0.3149263600000000,  0.2009003000000000,  0.6819073000000000 ]
  mass: 54.938045
- symbol: Mn # 7
  coordinates: [  0.4243698100000000,  0.3827478700000000,  0.5705469100000000 ]
  mass: 54.938045
- symbol: Mn # 8
  coordinates: [  0.1850736400000000,  0.7009003000000000,  0.8180927000000000 ]
  mass: 54.938045
- symbol: Mn # 9
  coordinates: [  0.8149263600000000,  0.2990997000000000,  0.1819073000000000 ]
  mass: 54.938045
- symbol: Mn # 10
  coordinates: [  0.5756301900000000,  0.6172521300000000,  0.4294530900000000 ]
  mass: 54.938045
- symbol: Mn # 11
  coordinates: [  0.9243698100000000,  0.1172521300000000,  0.0705469100000000 ]
  mass: 54.938045
- symbol: Mn # 12
  coordinates: [  0.6850736400000000,  0.7990997000000000,  0.3180927000000000 ]
  mass: 54.938045
- symbol: Mn # 13
  coordinates: [  0.5756301900000000,  0.3827478700000000,  0.9294530900000000 ]
  mass: 54.938045
- symbol: Mn # 14
  coordinates: [  0.8149263600000000,  0.7009003000000000,  0.6819073000000000 ]
  mass: 54.938045
- symbol: Mn # 15
  coordinates: [  0.9243698100000000,  0.8827478700000000,  0.5705469100000000 ]
  mass: 54.938045
- symbol: Mn # 16
  coordinates: [  0.6850736400000000,  0.2009003000000000,  0.8180927000000000 ]
  mass: 54.938045
- symbol: P  # 17
  coordinates: [  0.4736799400000000,  0.5172275300000000,  0.1703505600000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.2246740900000000,  0.8123350100000000,  0.4506768600000000 ]
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- symbol: P  # 19
  coordinates: [  0.0342170800000000,  0.3988434500000000,  0.8000943200000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.4657829200000000,  0.8988434500000000,  0.6999056800000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.2753259100000000,  0.3123350100000000,  0.0493231400000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.4233610600000000,  0.9189328700000000,  0.4259435600000000 ]
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- symbol: P  # 23
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- symbol: P  # 24
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- symbol: P  # 25
  coordinates: [  0.3270986900000000,  0.6171310900000000,  0.2835435100000000 ]
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- symbol: P  # 26
  coordinates: [  0.4233610600000000,  0.0810671300000000,  0.9259435600000000 ]
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- symbol: P  # 27
  coordinates: [  0.4736799400000000,  0.4827724700000000,  0.6703505600000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.1606216200000000,  0.5080046700000000,  0.1692280200000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.3393783800000000,  0.9919953300000000,  0.8307719800000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.1606216200000000,  0.4919953300000000,  0.6692280200000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.0263200600000000,  0.9827724700000000,  0.8296494400000000 ]
  mass: 30.973762
- symbol: P  # 32
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- symbol: P  # 33
  coordinates: [  0.2687104900000000,  0.0929472000000000,  0.5837324100000000 ]
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- symbol: P  # 34
  coordinates: [  0.3393783800000000,  0.0080046700000000,  0.3307719800000000 ]
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- symbol: P  # 35
  coordinates: [  0.0738920000000000,  0.8308323700000000,  0.0361643200000000 ]
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- symbol: P  # 36
  coordinates: [  0.4261080000000000,  0.3308323700000000,  0.4638356800000000 ]
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- symbol: P  # 37
  coordinates: [  0.1729013100000000,  0.1171310900000000,  0.2164564900000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.3270986900000000,  0.3828689100000000,  0.7835435100000000 ]
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- symbol: P  # 39
  coordinates: [  0.1729013100000000,  0.8828689100000000,  0.7164564900000000 ]
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- symbol: P  # 40
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- symbol: P  # 41
  coordinates: [  0.0263200600000000,  0.0172275300000000,  0.3296494400000000 ]
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  coordinates: [  0.4657829200000000,  0.1011565500000000,  0.1999056800000000 ]
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- symbol: P  # 43
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  coordinates: [  0.5342170800000000,  0.8988434500000000,  0.8000943200000000 ]
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- symbol: P  # 52
  coordinates: [  0.9657829200000000,  0.3988434500000000,  0.6999056800000000 ]
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- symbol: P  # 53
  coordinates: [  0.7753259100000000,  0.8123350100000000,  0.0493231400000000 ]
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- symbol: P  # 54
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- symbol: P  # 55
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- symbol: P  # 56
  coordinates: [  0.5738920000000000,  0.6691676300000000,  0.5361643200000000 ]
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- symbol: P  # 57
  coordinates: [  0.8270986900000000,  0.1171310900000000,  0.2835435100000000 ]
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  coordinates: [  0.9233610600000000,  0.5810671300000000,  0.9259435600000000 ]
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  coordinates: [  0.9736799400000000,  0.9827724700000000,  0.6703505600000000 ]
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- symbol: P  # 60
  coordinates: [  0.6606216200000000,  0.0080046700000000,  0.1692280200000000 ]
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- symbol: P  # 61
  coordinates: [  0.8393783800000000,  0.4919953300000000,  0.8307719800000000 ]
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  coordinates: [  0.5263200600000000,  0.4827724700000000,  0.8296494400000000 ]
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  coordinates: [  0.5342170800000000,  0.1011565500000000,  0.3000943200000000 ]
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  coordinates: [  0.6729013100000000,  0.3828689100000000,  0.7164564900000000 ]
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  coordinates: [  0.7687104900000000,  0.4070528000000000,  0.0837324100000000 ]
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  coordinates: [  0.5263200600000000,  0.5172275300000000,  0.3296494400000000 ]
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- symbol: P  # 74
  coordinates: [  0.9657829200000000,  0.6011565500000000,  0.1999056800000000 ]
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  coordinates: [  0.7246740900000000,  0.6876649900000000,  0.9506768600000000 ]
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- symbol: P  # 79
  coordinates: [  0.7753259100000000,  0.1876649900000000,  0.5493231400000000 ]
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- symbol: P  # 80
  coordinates: [  0.5766389400000000,  0.9189328700000000,  0.0740564400000000 ]
  mass: 30.973762
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