Materials id 540736 / BaCd(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-540736-band.png

Phonon DOS

../../_images/mp-540736-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540736-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2486430100000003,     0.0000000000000000,    -0.0075098700000000 ] # a
- [     0.0000000000000000,     9.2783119999999997,     0.0000000000000000 ] # b
- [    -7.0835167300000004,     0.0000000000000000,    15.0275687199999997 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.3521836100000000,  0.1093473100000000,  0.3676746000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.6478163900000000,  0.6093473100000000,  0.1323254000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.6478163900000000,  0.8906526900000000,  0.6323254000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.3521836100000000,  0.3906526900000000,  0.8676746000000000 ]
  mass: 137.327000
- symbol: Cd # 5
  coordinates: [  0.1532068200000000,  0.7705955500000000,  0.1574024300000000 ]
  mass: 112.411000
- symbol: Cd # 6
  coordinates: [  0.8467931800000000,  0.2705955500000000,  0.3425975700000000 ]
  mass: 112.411000
- symbol: Cd # 7
  coordinates: [  0.8467931800000000,  0.2294044500000000,  0.8425975700000000 ]
  mass: 112.411000
- symbol: Cd # 8
  coordinates: [  0.1532068200000000,  0.7294044500000000,  0.6574024300000000 ]
  mass: 112.411000
- symbol: P  # 9
  coordinates: [  0.1890370800000000,  0.1645402200000000,  0.5580113799999999 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.8109629200000000,  0.6645402200000000,  0.9419886200000001 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.8109629200000000,  0.8354597800000000,  0.4419886200000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.1890370800000000,  0.3354597800000000,  0.0580113800000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.7775291400000000,  0.2506554600000000,  0.0396464000000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.2224708600000000,  0.7506554600000001,  0.4603536000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.2224708600000000,  0.7493445399999999,  0.9603536000000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.7775291400000000,  0.2493445400000000,  0.5396464000000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.8111766400000000,  0.4797317600000000,  0.6745935000000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.1888233600000000,  0.9797317600000000,  0.8254065000000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.1888233600000000,  0.5202682400000000,  0.3254065000000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.8111766400000000,  0.0202682400000000,  0.1745935000000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.4178274300000000,  0.3990265700000000,  0.6782956200000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.5821725700000000,  0.8990265700000000,  0.8217043800000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.5821725700000000,  0.6009734300000000,  0.3217043800000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.4178274300000000,  0.1009734300000000,  0.1782956200000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.3023049100000000,  0.3194872300000000,  0.5846744500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6976950900000000,  0.8194872300000000,  0.9153255500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6976950900000000,  0.6805127700000000,  0.4153255500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3023049100000000,  0.1805127700000000,  0.0846744500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0046142100000000,  0.1874690200000000,  0.5870639100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9953857900000000,  0.6874690200000000,  0.9129360900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9953857900000000,  0.8125309800000000,  0.4129360900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0046142100000000,  0.3125309800000000,  0.0870639100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7984580200000000,  0.0959877900000000,  0.0858137300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2015419800000000,  0.5959877900000000,  0.4141862700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2015419800000000,  0.9040122100000000,  0.9141862700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7984580200000000,  0.4040122100000000,  0.5858137300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5765098300000000,  0.4928815700000000,  0.6574248300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4234901700000000,  0.9928815700000000,  0.8425751700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4234901700000000,  0.5071184300000000,  0.3425751700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5765098300000000,  0.0071184300000000,  0.1574248300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1092841900000000,  0.1579420500000000,  0.4581084300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8907158100000000,  0.6579420499999999,  0.0418915700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8907158100000000,  0.8420579500000001,  0.5418915700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1092841900000000,  0.3420579500000000,  0.9581084300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3161799300000000,  0.0446677400000000,  0.6126272500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6838200700000000,  0.5446677400000000,  0.8873727500000000 ]
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- symbol: O  # 47
  coordinates: [  0.6838200700000000,  0.9553322600000000,  0.3873727500000000 ]
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- symbol: O  # 48
  coordinates: [  0.3161799300000000,  0.4553322600000000,  0.1126272500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7128232799999999,  0.2202782800000000,  0.9424973700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2871767200000000,  0.7202782800000000,  0.5575026300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2871767200000000,  0.7797217200000000,  0.0575026300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7128232799999999,  0.2797217200000000,  0.4424973700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6393777400000000,  0.1513994500000000,  0.5603743799999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3606222600000000,  0.6513994500000000,  0.9396256200000001 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3606222600000000,  0.8486005500000000,  0.4396256200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6393777400000000,  0.3486005500000000,  0.0603743800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8758171000000000,  0.6321961400000000,  0.6711201400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1241829000000000,  0.1321961400000000,  0.8288798600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1241829000000000,  0.3678038600000000,  0.3288798600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8758171000000000,  0.8678038600000000,  0.1711201400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9291975300000000,  0.1100684100000000,  0.2555035000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0708024700000000,  0.6100684100000000,  0.2444965000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.0708024700000000,  0.8899315900000000,  0.7444965000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9291975300000000,  0.3899315900000000,  0.7555035000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.5219607400000000,  0.2925523700000000,  0.7522145800000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4780392600000000,  0.7925523700000000,  0.7477854200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4780392600000000,  0.7074476300000000,  0.2477854200000000 ]
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- symbol: O  # 68
  coordinates: [  0.5219607400000000,  0.2074476300000000,  0.2522145800000000 ]
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- symbol: O  # 69
  coordinates: [  0.2721221000000000,  0.4978491400000000,  0.6942529300000000 ]
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- symbol: O  # 70
  coordinates: [  0.7278779000000000,  0.9978491400000000,  0.8057470700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.7278779000000000,  0.5021508600000000,  0.3057470700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2721221000000000,  0.0021508600000000,  0.1942529300000000 ]
  mass: 15.999400
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