Materials id 4659 / Cd(PO3)2 / bdt

Phonon band structure

../../_images/mp-4659-band.png

Phonon DOS

../../_images/mp-4659-dos.png

Thermal properties at constant volume

../../_images/mp-4659-tprops.png

POSCAR.yaml

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

lattice:
- [     7.0464976799999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.6729796500000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.6985743600000003 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1589420300000000,  0.3654970300000000,  0.4971695800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3410579700000000,  0.6345029700000000,  0.9971695800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8410579700000000,  0.8654970300000000,  0.0028304200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3410579700000000,  0.8654970300000000,  0.4971695800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8410579700000000,  0.6345029700000000,  0.5028304200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6589420300000000,  0.3654970300000000,  0.0028304200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1589420300000000,  0.1345029700000000,  0.9971695800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8578876700000000,  0.3157611200000000,  0.5889018400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3578876700000000,  0.1842388800000000,  0.4110981600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1421123300000000,  0.8157611200000000,  0.9110981600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6421123300000000,  0.6842388800000000,  0.0889018400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1421123300000000,  0.6842388800000000,  0.4110981600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6421123300000000,  0.8157611200000000,  0.5889018400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8578876700000000,  0.1842388800000000,  0.0889018400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3578876700000000,  0.3157611200000000,  0.9110981600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1386863600000000,  0.1518401300000000,  0.6035631600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1418086400000000,  0.4022328900000000,  0.6765736500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6386863600000000,  0.3481598700000000,  0.3964368400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3613136400000000,  0.8481598700000000,  0.1035631600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8613136400000000,  0.8481598700000000,  0.3964368400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3613136400000000,  0.6518401300000000,  0.6035631600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1386863600000000,  0.3481598700000000,  0.1035631600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6386863600000000,  0.1518401300000000,  0.8964368400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0138571600000000,  0.2968256000000000,  0.8725711500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5138571600000000,  0.2031744000000000,  0.1274288500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9861428400000000,  0.7968256000000000,  0.6274288500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4861428400000000,  0.7031744000000000,  0.3725711500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9861428400000000,  0.7031744000000000,  0.1274288500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4861428400000000,  0.7968256000000000,  0.8725711500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0138571600000000,  0.2031744000000000,  0.3725711500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5138571600000000,  0.2968256000000000,  0.6274288500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2423914500000000,  0.0995892200000000,  0.8219883700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7423914500000000,  0.4004107800000000,  0.1780116300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7576085500000000,  0.5995892200000000,  0.6780116300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2576085500000000,  0.9004107800000000,  0.3219883700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7576085500000000,  0.9004107800000000,  0.1780116300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2576085500000000,  0.5995892200000000,  0.8219883700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2423914500000000,  0.4004107800000000,  0.3219883700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7423914500000000,  0.0995892200000000,  0.6780116300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6418086400000000,  0.4022328900000000,  0.8234263500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1418086400000000,  0.0977671100000000,  0.1765736500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3581913600000000,  0.9022328900000000,  0.6765736500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8581913600000000,  0.5977671100000000,  0.3234263500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3581913600000000,  0.5977671100000000,  0.1765736500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8581913600000000,  0.9022328900000000,  0.8234263500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6418086400000000,  0.0977671100000000,  0.3234263500000000 ]
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- symbol: O  # 48
  coordinates: [  0.8613136400000000,  0.6518401300000000,  0.8964368400000000 ]
  mass: 15.999400
- symbol: P  # 49
  coordinates: [  0.0847061800000000,  0.3006037400000000,  0.5978063300000001 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.5847061800000000,  0.1993962600000000,  0.4021936700000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.9152938200000000,  0.8006037400000000,  0.9021936699999999 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.4152938200000000,  0.6993962600000000,  0.0978063300000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.9152938200000000,  0.6993962600000000,  0.4021936700000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.4152938200000000,  0.8006037400000000,  0.5978063300000001 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.0847061800000000,  0.1993962600000000,  0.0978063300000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.5847061800000000,  0.3006037400000000,  0.9021936699999999 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.6847234600000000,  0.2110519600000000,  0.6064648200000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.1847234600000000,  0.2889480400000000,  0.3935351800000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.3152765400000000,  0.7110519600000000,  0.8935351800000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.8152765400000000,  0.7889480400000000,  0.1064648200000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.3152765400000000,  0.7889480400000000,  0.3935351800000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.8152765400000000,  0.7110519600000000,  0.6064648200000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.6847234600000000,  0.2889480400000000,  0.1064648200000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.1847234600000000,  0.2110519600000000,  0.8935351800000000 ]
  mass: 30.973762
- symbol: Cd # 65
  coordinates: [  0.5497900300000000,  0.9922243800000000,  0.7937744799999999 ]
  mass: 112.411000
- symbol: Cd # 66
  coordinates: [  0.0497900300000000,  0.5077756200000000,  0.2062255200000000 ]
  mass: 112.411000
- symbol: Cd # 67
  coordinates: [  0.4502099700000000,  0.4922243800000000,  0.7062255200000001 ]
  mass: 112.411000
- symbol: Cd # 68
  coordinates: [  0.9502099700000000,  0.0077756200000000,  0.2937744800000000 ]
  mass: 112.411000
- symbol: Cd # 69
  coordinates: [  0.4502099700000000,  0.0077756200000000,  0.2062255200000000 ]
  mass: 112.411000
- symbol: Cd # 70
  coordinates: [  0.9502099700000000,  0.4922243800000000,  0.7937744799999999 ]
  mass: 112.411000
- symbol: Cd # 71
  coordinates: [  0.5497900300000000,  0.5077756200000000,  0.2937744800000000 ]
  mass: 112.411000
- symbol: Cd # 72
  coordinates: [  0.0497900300000000,  0.9922243800000000,  0.7062255200000001 ]
  mass: 112.411000
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