Materials id 558769 / Na3Li4Th6F31 / P3c1 (158)

Phonon band structure

../../_images/mp-558769-band.png

Phonon DOS

../../_images/mp-558769-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558769-tprops.png

POSCAR.yaml

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

lattice:
- [     9.8188224599999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.9094112399999998,     8.5033496900000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.2453650300000003 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2404850500000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8750115400000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7404850500000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0473572300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5473572300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3750115400000000 ]
  mass: 22.989769
- symbol: Li # 7
  coordinates: [  0.9052691400000000,  0.6190386700000000,  0.6872157600000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3809613300000000,  0.0947308600000000,  0.1872157600000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6387168500000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1387168500000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.7137695500000000,  0.0947308600000000,  0.6872157600000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.7137695500000000,  0.6190386700000000,  0.1872157600000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.3809613300000000,  0.2862304500000000,  0.6872157600000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.9052691400000000,  0.2862304500000000,  0.1872157600000000 ]
  mass: 6.941000
- symbol: Th # 15
  coordinates: [  0.5801640300000001,  0.9219138400000000,  0.2935235900000000 ]
  mass: 232.038060
- symbol: Th # 16
  coordinates: [  0.2713030300000000,  0.0172419200000000,  0.4995274700000000 ]
  mass: 232.038060
- symbol: Th # 17
  coordinates: [  0.0780861600000000,  0.6582502000000000,  0.2935235900000000 ]
  mass: 232.038060
- symbol: Th # 18
  coordinates: [  0.3417498000000000,  0.9219138400000000,  0.7935235899999999 ]
  mass: 232.038060
- symbol: Th # 19
  coordinates: [  0.7459388800000000,  0.7286969700000000,  0.4995274700000000 ]
  mass: 232.038060
- symbol: Th # 20
  coordinates: [  0.5801640300000001,  0.6582502000000000,  0.7935235899999999 ]
  mass: 232.038060
- symbol: Th # 21
  coordinates: [  0.9827580800000000,  0.7286969700000000,  0.9995274700000000 ]
  mass: 232.038060
- symbol: Th # 22
  coordinates: [  0.3417498000000000,  0.4198359700000000,  0.2935235900000000 ]
  mass: 232.038060
- symbol: Th # 23
  coordinates: [  0.7459388800000000,  0.0172419200000000,  0.9995274700000000 ]
  mass: 232.038060
- symbol: Th # 24
  coordinates: [  0.9827580800000000,  0.2540611200000000,  0.4995274700000000 ]
  mass: 232.038060
- symbol: Th # 25
  coordinates: [  0.0780861600000000,  0.4198359700000000,  0.7935235899999999 ]
  mass: 232.038060
- symbol: Th # 26
  coordinates: [  0.2713030300000000,  0.2540611200000000,  0.9995274700000000 ]
  mass: 232.038060
- symbol: F  # 27
  coordinates: [  0.4803306500000000,  0.4558037600000000,  0.9170531200000001 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.8309705600000000,  0.8438132200000000,  0.0473034100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.1099054000000000,  0.6453529900000000,  0.1153841300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9503117400000000,  0.1932959900000000,  0.6881601800000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5611272200000000,  0.1470497100000000,  0.7349055400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.1561867800000000,  0.9871573400000000,  0.0473034100000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1099054000000000,  0.4645524000000000,  0.6153841300000000 ]
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- symbol: F  # 34
  coordinates: [  0.8067040100000000,  0.0496882600000000,  0.1881601800000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.8531592800000000,  0.6376317400000000,  0.3749272000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.0841689600000000,  0.2019673100000000,  0.3532177500000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.9503117400000000,  0.7570157600000000,  0.1881601800000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7980326900000000,  0.8822016499999999,  0.3532177500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.3546470100000000,  0.4645524000000000,  0.1153841300000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.3623682600000000,  0.2155275400000000,  0.3749272000000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.7844724600000000,  0.6376317400000000,  0.8749272000000000 ]
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- symbol: F  # 42
  coordinates: [  0.4687282100000000,  0.2255271800000000,  0.0666542200000000 ]
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- symbol: F  # 43
  coordinates: [  0.5611272200000000,  0.4140775100000000,  0.2349055400000000 ]
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- symbol: F  # 44
  coordinates: [  0.9754731100000000,  0.5196693500000000,  0.9170531200000001 ]
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- symbol: F  # 45
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- symbol: F  # 46
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- symbol: F  # 47
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- symbol: F  # 48
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- symbol: F  # 49
  coordinates: [  0.7844724600000000,  0.1468407200000000,  0.3749272000000000 ]
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- symbol: F  # 50
  coordinates: [  0.2462183300000000,  0.4503348000000000,  0.4487535000000000 ]
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- symbol: F  # 51
  coordinates: [  0.1177983500000000,  0.2019673100000000,  0.8532177500000000 ]
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- symbol: F  # 52
  coordinates: [  0.4687282100000000,  0.2432010400000000,  0.5666542200000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.2429842400000000,  0.0496882600000000,  0.6881601800000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.5731484300000000,  0.8890271000000000,  0.7380197200000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.7744728200000000,  0.5312717900000000,  0.5666542200000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.7567989600000000,  0.2255271800000000,  0.5666542200000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.8531592800000000,  0.2155275400000000,  0.8749272000000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.9754731100000000,  0.4558037600000000,  0.4170531200000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.3546470100000000,  0.8900946000000000,  0.6153841300000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.5441962400000000,  0.5196693500000000,  0.4170531200000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.7567989600000000,  0.5312717900000000,  0.0666542200000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.5354476000000000,  0.8900946000000000,  0.1153841300000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.0128426600000000,  0.1690294400000000,  0.0473034100000000 ]
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- symbol: F  # 64
  coordinates: [  0.3158786700000000,  0.8890271000000000,  0.2380197200000000 ]
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- symbol: F  # 65
  coordinates: [  0.1109729000000000,  0.6841213300000000,  0.7380197200000000 ]
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- symbol: F  # 66
  coordinates: [  0.5441962400000000,  0.0245268900000000,  0.9170531200000001 ]
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  coordinates: [  0.1177983500000000,  0.9158310400000000,  0.3532177500000000 ]
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- symbol: F  # 72
  coordinates: [  0.2041164700000000,  0.7537816700000000,  0.4487535000000000 ]
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  coordinates: [  0.7744728200000000,  0.2432010400000000,  0.0666542200000000 ]
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  coordinates: [  0.1109729000000000,  0.4268515700000000,  0.2380197200000000 ]
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- symbol: F  # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3052925000000000 ]
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  coordinates: [  0.2429842400000000,  0.1932959900000000,  0.1881601800000000 ]
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- symbol: F  # 80
  coordinates: [  0.8529502900000000,  0.4388727800000000,  0.2349055400000000 ]
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  coordinates: [  0.5859224900000000,  0.1470497100000000,  0.2349055400000000 ]
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- symbol: F  # 82
  coordinates: [  0.5859224900000000,  0.4388727800000000,  0.7349055400000000 ]
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- symbol: F  # 83
  coordinates: [  0.5354476000000000,  0.6453529900000000,  0.6153841300000000 ]
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- symbol: F  # 84
  coordinates: [  0.8529502900000000,  0.4140775100000000,  0.7349055400000000 ]
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  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8052925000000000 ]
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  coordinates: [  0.8309705600000000,  0.9871573400000000,  0.5473034100000000 ]
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- symbol: F  # 87
  coordinates: [  0.3623682600000000,  0.1468407200000000,  0.8749272000000000 ]
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- symbol: F  # 88
  coordinates: [  0.1561867800000000,  0.1690294400000000,  0.5473034100000000 ]
  mass: 18.998403
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

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