Materials id 6795 / Ba5Ho8Zn4O21 / I4/m (87)

Phonon band structure

../../_images/mp-6795-band.png

Phonon DOS

../../_images/mp-6795-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6795-tprops.png

POSCAR.yaml

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

lattice:
- [    13.6402927900000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.6402927900000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6600394700000001 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 3
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- symbol: O  # 4
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- symbol: O  # 5
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- symbol: O  # 6
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- symbol: O  # 7
  coordinates: [  0.2419970400000000,  0.3518198000000000,  0.7480194900000000 ]
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- symbol: O  # 8
  coordinates: [  0.1481802000000000,  0.7419970400000000,  0.2480194900000000 ]
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- symbol: O  # 9
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  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0482952700000000,  0.1773141300000000,  0.2502630300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9517047300000000,  0.8226858700000000,  0.2502630300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6773141300000000,  0.4517047300000000,  0.7502630300000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6773141300000000,  0.4517047300000000,  0.2497369700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9517047300000000,  0.8226858700000000,  0.7497369699999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0482952700000000,  0.1773141300000000,  0.7497369699999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3226858700000000,  0.5482952700000000,  0.2497369700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1286217600000000,  0.5384262500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: O  # 19
  coordinates: [  0.8713782400000000,  0.4615737500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9615737500000000,  0.6286217600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0384262500000000,  0.3713782400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6481802000000000,  0.2419970400000000,  0.2519805100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7419970400000000,  0.8518198000000000,  0.7519805100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2580029600000000,  0.1481802000000000,  0.7519805100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3518198000000000,  0.7580029600000000,  0.2519805100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3518198000000000,  0.7580029600000000,  0.7480194900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2580029600000000,  0.1481802000000000,  0.2480194900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7419970400000000,  0.8518198000000000,  0.2480194900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6481802000000000,  0.2419970400000000,  0.7480194900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8226858700000000,  0.0482952700000000,  0.2502630300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5482952700000000,  0.6773141300000000,  0.7502630300000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4517047300000000,  0.3226858700000000,  0.7502630300000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1773141300000000,  0.9517047300000000,  0.2502630300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1773141300000000,  0.9517047300000000,  0.7497369699999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4517047300000000,  0.3226858700000000,  0.2497369700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5482952700000000,  0.6773141300000000,  0.2497369700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8226858700000000,  0.0482952700000000,  0.7497369699999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6286217600000000,  0.0384262500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3713782400000000,  0.9615737500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4615737500000000,  0.1286217600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5384262500000000,  0.8713782400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: Zn # 43
  coordinates: [  0.0404461000000000,  0.7498626400000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 44
  coordinates: [  0.2498626400000000,  0.4595539000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 45
  coordinates: [  0.7501373600000000,  0.5404461000000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.9595539000000000,  0.2501373600000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.5404461000000000,  0.2498626400000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.7498626400000000,  0.9595539000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.2501373600000000,  0.0404461000000000,  0.0000000000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.4595539000000000,  0.7501373600000000,  0.5000000000000000 ]
  mass: 65.409000
- symbol: Ba # 51
  coordinates: [  0.0359375300000000,  0.3602250100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.8602250100000000,  0.4640624700000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.1397749900000000,  0.5359375300000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.9640624700000000,  0.6397749900000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.5359375300000000,  0.8602250100000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.3602250100000000,  0.9640624700000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.6397749900000000,  0.0359375300000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.4640624700000000,  0.1397749900000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ho # 61
  coordinates: [  0.9119536000000000,  0.1426706800000000,  0.5000000000000000 ]
  mass: 164.930320
- symbol: Ho # 62
  coordinates: [  0.6426706800000000,  0.5880464000000000,  0.0000000000000000 ]
  mass: 164.930320
- symbol: Ho # 63
  coordinates: [  0.3573293200000000,  0.4119536000000000,  0.0000000000000000 ]
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- symbol: Ho # 64
  coordinates: [  0.0880464000000000,  0.8573293200000000,  0.5000000000000000 ]
  mass: 164.930320
- symbol: Ho # 65
  coordinates: [  0.7471945700000000,  0.3321433000000000,  0.5000000000000000 ]
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- symbol: Ho # 66
  coordinates: [  0.8321433000000000,  0.7528054300000000,  0.0000000000000000 ]
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- symbol: Ho # 67
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- symbol: Ho # 68
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- symbol: Ho # 69
  coordinates: [  0.4119536000000000,  0.6426706800000000,  0.0000000000000000 ]
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- symbol: Ho # 70
  coordinates: [  0.1426706800000000,  0.0880464000000000,  0.5000000000000000 ]
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- symbol: Ho # 71
  coordinates: [  0.8573293200000000,  0.9119536000000000,  0.5000000000000000 ]
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- symbol: Ho # 72
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- symbol: Ho # 73
  coordinates: [  0.2471945700000000,  0.8321433000000000,  0.0000000000000000 ]
  mass: 164.930320
- symbol: Ho # 74
  coordinates: [  0.3321433000000000,  0.2528054300000000,  0.5000000000000000 ]
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- symbol: Ho # 75
  coordinates: [  0.6678567000000000,  0.7471945700000000,  0.5000000000000000 ]
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- symbol: Ho # 76
  coordinates: [  0.7528054300000000,  0.1678567000000000,  0.0000000000000000 ]
  mass: 164.930320
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

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