Materials id 559715 / Li2Cd(PO3)4 / Pnma (62)

Phonon band structure

../../_images/mp-559715-band.png

Phonon DOS

../../_images/mp-559715-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559715-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5154668699999991,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.4470698599999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1172641700000003 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.4970916800000000,  0.6061392600000000,  0.3280636200000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5029083200000000,  0.3938607400000000,  0.6719363800000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.0029083200000000,  0.3938607400000000,  0.8280636200000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.9970916800000000,  0.6061392600000000,  0.1719363800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.9970916800000000,  0.8938607400000000,  0.1719363800000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0029083200000000,  0.1061392600000000,  0.8280636200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5029083200000000,  0.1061392600000000,  0.6719363800000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4970916800000000,  0.8938607400000000,  0.3280636200000000 ]
  mass: 6.941000
- symbol: Cd # 9
  coordinates: [  0.4876347300000000,  0.7500000000000000,  0.6921993400000001 ]
  mass: 112.411000
- symbol: Cd # 10
  coordinates: [  0.5123652700000000,  0.2500000000000000,  0.3078006600000000 ]
  mass: 112.411000
- symbol: Cd # 11
  coordinates: [  0.9876347300000000,  0.7500000000000000,  0.8078006599999999 ]
  mass: 112.411000
- symbol: Cd # 12
  coordinates: [  0.0123652700000000,  0.2500000000000000,  0.1921993400000000 ]
  mass: 112.411000
- symbol: P  # 13
  coordinates: [  0.3060594700000000,  0.2500000000000000,  0.8981719600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.7938777600000000,  0.0319754300000000,  0.3871984200000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.7061222400000000,  0.9680245700000000,  0.8871984200000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.8060594700000000,  0.2500000000000000,  0.6018280400000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.2314952800000000,  0.2500000000000000,  0.4851729200000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.2685047200000000,  0.7500000000000000,  0.9851729200000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6939405300000000,  0.7500000000000000,  0.1018280400000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.2938777600000000,  0.0319754300000000,  0.1128015800000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.2938777600000000,  0.4680245700000000,  0.1128015800000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.7685047200000000,  0.7500000000000000,  0.5148270800000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7061222400000000,  0.5319754300000000,  0.8871984200000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.7314952800000000,  0.2500000000000000,  0.0148270800000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.2061222400000000,  0.5319754300000000,  0.6128015800000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.2061222400000000,  0.9680245700000000,  0.6128015800000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.7938777600000000,  0.4680245700000000,  0.3871984200000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.1939405300000000,  0.7500000000000000,  0.3981719600000000 ]
  mass: 30.973762
- symbol: O  # 29
  coordinates: [  0.8329116100000000,  0.8748672500000000,  0.4277305100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3329116100000000,  0.8748672500000000,  0.0722694900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6103413800000000,  0.7500000000000000,  0.5043518000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8852506400000000,  0.0602675100000000,  0.2690273700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8896586200000000,  0.2500000000000000,  0.0043518000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3630819000000000,  0.9509983800000000,  0.6215512000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8630819000000000,  0.9509983800000000,  0.8784488000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9016034700000000,  0.2500000000000000,  0.7188286699999999 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6670883900000000,  0.3748672500000000,  0.9277305100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6369181000000000,  0.4509983800000000,  0.3784488000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8536268800000000,  0.3818409500000000,  0.5114307700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1662661700000000,  0.2500000000000000,  0.3523410400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3630819000000000,  0.5490016200000000,  0.6215512000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6147493600000000,  0.5602675100000000,  0.7690273700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8630819000000000,  0.5490016200000000,  0.8784488000000000 ]
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- symbol: O  # 44
  coordinates: [  0.3337338300000000,  0.7500000000000000,  0.8523410400000000 ]
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- symbol: O  # 45
  coordinates: [  0.6670883900000000,  0.1251327500000000,  0.9277305100000000 ]
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- symbol: O  # 46
  coordinates: [  0.1147493600000000,  0.5602675100000000,  0.7309726300000000 ]
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- symbol: O  # 47
  coordinates: [  0.3896586200000000,  0.2500000000000000,  0.4956482000000000 ]
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- symbol: O  # 48
  coordinates: [  0.1463731200000000,  0.6181590500000000,  0.4885692300000000 ]
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- symbol: O  # 49
  coordinates: [  0.3329116100000000,  0.6251327500000000,  0.0722694900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3852506400000000,  0.4397324900000000,  0.2309726300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1670883900000000,  0.1251327500000000,  0.5722694900000000 ]
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- symbol: O  # 52
  coordinates: [  0.0983965300000000,  0.7500000000000000,  0.2811713300000000 ]
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- symbol: O  # 53
  coordinates: [  0.6463731200000000,  0.8818409500000000,  0.0114307700000000 ]
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- symbol: O  # 54
  coordinates: [  0.1369181000000000,  0.4509983800000000,  0.1215512000000000 ]
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- symbol: O  # 55
  coordinates: [  0.3536268800000000,  0.3818409500000000,  0.9885692300000000 ]
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- symbol: O  # 56
  coordinates: [  0.6502483900000000,  0.2500000000000000,  0.6209946000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3852506400000000,  0.0602675100000000,  0.2309726300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8852506400000000,  0.4397324900000000,  0.2690273700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8337338300000000,  0.7500000000000000,  0.6476589600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5983965300000000,  0.7500000000000000,  0.2188286700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6369181000000000,  0.0490016200000000,  0.3784488000000000 ]
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- symbol: O  # 62
  coordinates: [  0.1463731200000000,  0.8818409500000000,  0.4885692300000000 ]
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- symbol: O  # 63
  coordinates: [  0.1103413800000000,  0.7500000000000000,  0.9956482000000000 ]
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- symbol: O  # 64
  coordinates: [  0.8329116100000000,  0.6251327500000000,  0.4277305100000000 ]
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- symbol: O  # 65
  coordinates: [  0.6662661700000000,  0.2500000000000000,  0.1476589600000000 ]
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- symbol: O  # 66
  coordinates: [  0.1147493600000000,  0.9397324900000000,  0.7309726300000000 ]
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- symbol: O  # 67
  coordinates: [  0.6463731200000000,  0.6181590500000000,  0.0114307700000000 ]
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- symbol: O  # 68
  coordinates: [  0.1670883900000000,  0.3748672500000000,  0.5722694900000000 ]
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- symbol: O  # 69
  coordinates: [  0.1502483900000000,  0.2500000000000000,  0.8790054000000000 ]
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- symbol: O  # 70
  coordinates: [  0.8536268800000000,  0.1181590500000000,  0.5114307700000000 ]
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- symbol: O  # 71
  coordinates: [  0.6147493600000000,  0.9397324900000000,  0.7690273700000000 ]
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- symbol: O  # 72
  coordinates: [  0.3497516100000000,  0.7500000000000000,  0.3790054000000000 ]
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- symbol: O  # 73
  coordinates: [  0.8497516100000000,  0.7500000000000000,  0.1209946000000000 ]
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- symbol: O  # 74
  coordinates: [  0.3536268800000000,  0.1181590500000000,  0.9885692300000000 ]
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- symbol: O  # 75
  coordinates: [  0.4016034700000000,  0.2500000000000000,  0.7811713300000001 ]
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- symbol: O  # 76
  coordinates: [  0.1369181000000000,  0.0490016200000000,  0.1215512000000000 ]
  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
- 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