Materials id 553950 / Li10Si2PbO10 / C2/m (12)

Phonon band structure

../../_images/mp-553950-band.png

Phonon DOS

../../_images/mp-553950-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553950-tprops.png

POSCAR.yaml

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

lattice:
- [    29.7330282900000000,     0.0000000000000000,     0.0567298300000000 ] # a
- [     0.0000000000000000,     6.0389897399999999,     0.0000000000000000 ] # b
- [    -0.8529827500000000,     0.0000000000000000,     5.0431391899999998 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.1314509500000000,  0.7802246100000000,  0.0372120700000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3053930300000000,  0.7419354200000000,  0.2065295000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1314509500000000,  0.2197753900000000,  0.0372120700000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.2700134800000000,  0.0000000000000000,  0.8643635800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.4362987200000000,  0.7847923800000000,  0.7701393200000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.2299865200000000,  0.5000000000000000,  0.1356364200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3685490500000000,  0.7197753900000000,  0.9627879300000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.1321713600000000,  0.0000000000000000,  0.4853538200000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.3053930300000000,  0.2580645800000000,  0.2065295000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.3678286400000000,  0.5000000000000000,  0.5146461800000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.3242207900000000,  0.0000000000000000,  0.5729474200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.4362987200000000,  0.2152076200000000,  0.7701393200000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.4919096200000000,  0.0000000000000000,  0.2390439500000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.1946069700000000,  0.7580645800000000,  0.7934705000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.1757792100000000,  0.5000000000000000,  0.4270525800000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.0637012800000000,  0.7152076200000000,  0.2298606800000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.0637012800000000,  0.2847923800000000,  0.2298606800000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.0080903800000000,  0.5000000000000000,  0.7609560500000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.3685490500000000,  0.2802246100000000,  0.9627879300000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.1946069700000000,  0.2419354200000000,  0.7934705000000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.6314509500000000,  0.2802246100000000,  0.0372120700000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.8053930300000000,  0.2419354200000000,  0.2065295000000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.6314509500000000,  0.7197753900000000,  0.0372120700000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.7700134800000000,  0.5000000000000000,  0.8643635800000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.9362987200000000,  0.2847923800000000,  0.7701393200000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.7299865200000000,  0.0000000000000000,  0.1356364200000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.8685490500000000,  0.2197753900000000,  0.9627879300000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.6321713600000000,  0.5000000000000000,  0.4853538200000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.8053930300000000,  0.7580645800000000,  0.2065295000000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.8678286400000000,  0.0000000000000000,  0.5146461800000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.8242207900000000,  0.5000000000000000,  0.5729474200000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.9362987200000000,  0.7152076200000000,  0.7701393200000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.9919096200000000,  0.5000000000000000,  0.2390439500000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.6946069700000000,  0.2580645800000000,  0.7934705000000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.6757792100000000,  0.0000000000000000,  0.4270525800000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.5637012800000000,  0.2152076200000000,  0.2298606800000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.5637012800000000,  0.7847923800000000,  0.2298606800000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.5080903800000000,  0.0000000000000000,  0.7609560500000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.8685490500000000,  0.7802246100000000,  0.9627879300000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.6946069700000000,  0.7419354200000000,  0.7934705000000000 ]
  mass: 6.941000
- symbol: Si # 41
  coordinates: [  0.1001087500000000,  0.5000000000000000,  0.6950103500000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.3998912500000000,  0.0000000000000000,  0.3049896500000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.2807925600000000,  0.5000000000000000,  0.6877826400000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.2192074400000000,  0.0000000000000000,  0.3122173600000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.6001087500000000,  0.0000000000000000,  0.6950103500000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.8998912500000000,  0.5000000000000000,  0.3049896500000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.7807925600000000,  0.0000000000000000,  0.6877826400000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.7192074400000000,  0.5000000000000000,  0.3122173600000000 ]
  mass: 28.085500
- symbol: Pb # 49
  coordinates: [  0.0388757900000000,  0.0000000000000000,  0.7865373500000000 ]
  mass: 207.200000
- symbol: Pb # 50
  coordinates: [  0.4611242100000000,  0.5000000000000000,  0.2134626500000000 ]
  mass: 207.200000
- symbol: Pb # 51
  coordinates: [  0.5388757900000000,  0.5000000000000000,  0.7865373500000000 ]
  mass: 207.200000
- symbol: Pb # 52
  coordinates: [  0.9611242100000000,  0.0000000000000000,  0.2134626500000000 ]
  mass: 207.200000
- symbol: O  # 53
  coordinates: [  0.0499601100000000,  0.5000000000000000,  0.5014394300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3065099800000000,  0.2725324300000000,  0.8241402500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2725329400000000,  0.0000000000000000,  0.2613223700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0942154400000000,  0.5000000000000000,  0.0114998600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0000000000000000,  0.2499464200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3065099800000000,  0.7274675700000000,  0.8241402500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5000000000000000,  0.2500535800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4500398900000000,  0.0000000000000000,  0.4985605700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2141270800000000,  0.0000000000000000,  0.6256971200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1296606500000000,  0.2802977200000000,  0.6428443200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3703393500000000,  0.7802977200000000,  0.3571556800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1934900200000000,  0.7725324300000000,  0.1758597500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.1296606500000000,  0.7197022800000000,  0.6428443200000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2858729200000000,  0.5000000000000000,  0.3743028800000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3703393500000000,  0.2197022800000000,  0.3571556800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2274670600000000,  0.5000000000000000,  0.7386776300000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.0916139300000000,  0.0000000000000000,  0.1434999600000000 ]
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- symbol: O  # 70
  coordinates: [  0.1934900200000000,  0.2274675700000000,  0.1758597500000000 ]
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- symbol: O  # 71
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  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4083860700000000,  0.5000000000000000,  0.8565000400000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5499601100000000,  0.0000000000000000,  0.5014394300000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8065099800000000,  0.7725324300000000,  0.8241402500000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.7725329399999999,  0.5000000000000000,  0.2613223700000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.5942154400000000,  0.0000000000000000,  0.0114998600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.5000000000000000,  0.7499464200000000,  0.0000000000000000 ]
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- symbol: O  # 78
  coordinates: [  0.8065099800000000,  0.2274675700000000,  0.8241402500000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.0000000000000000,  0.7500535800000000,  0.0000000000000000 ]
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- symbol: O  # 80
  coordinates: [  0.9500398900000000,  0.5000000000000000,  0.4985605700000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.7141270800000000,  0.5000000000000000,  0.6256971200000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.6296606500000000,  0.7802977200000000,  0.6428443200000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.8703393500000000,  0.2802977200000000,  0.3571556800000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.6934900200000000,  0.2725324300000000,  0.1758597500000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.6296606500000000,  0.2197022800000000,  0.6428443200000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.7858729200000000,  0.0000000000000000,  0.3743028800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.8703393500000000,  0.7197022800000000,  0.3571556800000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.7274670600000001,  0.0000000000000000,  0.7386776300000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.5916139300000000,  0.5000000000000000,  0.1434999600000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.6934900200000000,  0.7274675700000000,  0.1758597500000000 ]
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- symbol: O  # 91
  coordinates: [  0.9057845600000000,  0.5000000000000000,  0.9885001400000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.9083860700000000,  0.0000000000000000,  0.8565000400000000 ]
  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
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92

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