Materials id 14871 / Li16Ta2N8O / R-3 (148)

Phonon band structure

../../_images/mp-14871-band.png

Phonon DOS

../../_images/mp-14871-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14871-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9288657000000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.9644328600000001,     5.1345483200000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.2276399399999995 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2494091500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0776553000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2556780400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0340220600000000,  0.6933547100000000,  0.0236966100000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.3066452900000000,  0.3406673500000000,  0.0236966100000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6593326500000000,  0.9659779400000000,  0.0236966100000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.6326446100000001,  0.6399786200000001,  0.3096367300000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.3600213800000000,  0.9926659900000000,  0.3096367300000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0073340100000000,  0.3673553900000000,  0.3096367300000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6905919300000000,  0.7227221600000000,  0.1419043200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.6345364300000000,  0.0239252600000000,  0.1914290100000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.3893888300000000,  0.3654635700000000,  0.1914290100000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.9760747400000001,  0.6106111700000000,  0.1914290100000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.0321302400000000,  0.3094080700000000,  0.1419043200000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.2772778400000000,  0.9678697600000000,  0.1419043200000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4172575100000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5827424900000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4109886300000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5890113700000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.7006887300000000,  0.0266880500000000,  0.3570299400000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.9733119500000000,  0.6740006800000000,  0.3570299400000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.3259993200000000,  0.2993112700000000,  0.3570299400000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.2993112700000000,  0.9733119500000000,  0.6429700600000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.0266880500000000,  0.3259993200000000,  0.6429700600000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.6740006800000000,  0.7006887300000000,  0.6429700600000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.3572585900000000,  0.0560554900000000,  0.4752376500000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.3012031000000000,  0.3572585900000000,  0.5247623500000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.0560554900000000,  0.6987969000000001,  0.5247623500000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.6427414100000000,  0.9439445100000000,  0.5247623500000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.6987969000000001,  0.6427414100000000,  0.4752376500000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.9439445100000000,  0.3012031000000000,  0.4752376500000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7505908500000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9160758200000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7443219599999999 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9223447000000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.3673553900000000,  0.3600213800000000,  0.6903632700000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.6399786200000001,  0.0073340100000000,  0.6903632700000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.9926659900000000,  0.6326446100000001,  0.6903632700000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.9659779400000000,  0.3066452900000000,  0.9763033900000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.6933547100000000,  0.6593326500000000,  0.9763033900000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.3406673500000000,  0.0340220600000000,  0.9763033900000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.0239252600000000,  0.3893888300000000,  0.8085709900000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.9678697600000000,  0.6905919300000000,  0.8580956800000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.7227221600000000,  0.0321302400000000,  0.8580956800000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.3094080700000000,  0.2772778400000000,  0.8580956800000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.3654635700000000,  0.9760747400000001,  0.8085709900000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.6106111700000000,  0.6345364300000000,  0.8085709900000000 ]
  mass: 6.941000
- symbol: N  # 49
  coordinates: [  0.6872721000000001,  0.6882458900000000,  0.2245530200000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3267428000000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0065905400000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.3117541100000000,  0.9990262200000000,  0.2245530200000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.0009737800000000,  0.3127279000000000,  0.2245530200000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.6656928800000000,  0.0206054400000000,  0.1087803100000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.3549125500000000,  0.3343071200000000,  0.1087803100000000 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.9793945600000000,  0.6450874500000000,  0.1087803100000000 ]
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- symbol: N  # 57
  coordinates: [  0.3539387700000000,  0.0215792200000000,  0.5578863600000000 ]
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- symbol: N  # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6600761300000000 ]
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- symbol: N  # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3399238700000000 ]
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- symbol: N  # 60
  coordinates: [  0.9784207800000000,  0.3323595500000000,  0.5578863600000000 ]
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- symbol: N  # 61
  coordinates: [  0.6676404500000001,  0.6460612300000000,  0.5578863600000000 ]
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  coordinates: [  0.3323595500000000,  0.3539387700000000,  0.4421136400000000 ]
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  coordinates: [  0.0215792200000000,  0.6676404500000001,  0.4421136400000000 ]
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  coordinates: [  0.0206054400000000,  0.3549125500000000,  0.8912196900000000 ]
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  coordinates: [  0.3127279000000000,  0.3117541100000000,  0.7754469800000000 ]
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- symbol: O  # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: O  # 74
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
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- symbol: O  # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 15.999400
- symbol: Ta # 76
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2494113600000000 ]
  mass: 180.947880
- symbol: Ta # 77
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0839219700000000 ]
  mass: 180.947880
- symbol: Ta # 78
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5827447000000000 ]
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- symbol: Ta # 79
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4172553000000000 ]
  mass: 180.947880
- symbol: Ta # 80
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9160780300000000 ]
  mass: 180.947880
- symbol: Ta # 81
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7505886400000000 ]
  mass: 180.947880
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

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