Materials id 6296 / K6Cd4Sn3Se13 / R3m (160)

Phonon band structure

../../_images/mp-6296-band.png

Phonon DOS

../../_images/mp-6296-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6296-tprops.png

POSCAR.yaml

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

lattice:
- [    14.7824911199999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -7.3912455499999998,    12.8020128300000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.6506028199999996 ] # c
points:
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  mass: 39.098300
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- symbol: K  # 3
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- symbol: K  # 4
  coordinates: [  0.7127235100000000,  0.8563617500000000,  0.8637076700000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.1436382500000000,  0.2872764900000000,  0.8637076700000000 ]
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- symbol: K  # 6
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- symbol: K  # 7
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- symbol: K  # 9
  coordinates: [  0.9568516400000000,  0.4784258400000000,  0.8398128200000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.3793901700000000,  0.1896950900000000,  0.1970410000000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.8103049100000000,  0.6206098300000000,  0.1970410000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.8103049100000000,  0.1896950900000000,  0.1970410000000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.1882408300000000,  0.3764816900000000,  0.1731461500000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.1882408300000000,  0.8117591700000000,  0.1731461500000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.6235183100000000,  0.8117591700000000,  0.1731461500000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.0460568400000000,  0.5230284200000000,  0.5303743300000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.4769715800000000,  0.9539431600000000,  0.5303743300000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.4769715800000000,  0.5230284200000000,  0.5303743300000000 ]
  mass: 39.098300
- symbol: Se # 19
  coordinates: [  0.7054221000000001,  0.7043149399999999,  0.6839508100000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6846958300000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.0984542700000000,  0.1969085500000000,  0.4660523500000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.8030914500000000,  0.9015457300000000,  0.4660523500000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.0984542700000000,  0.9015457300000000,  0.4660523500000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.4975212400000000,  0.7487606200000000,  0.5672301000000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.2512393800000000,  0.7487606200000000,  0.5672301000000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.2512393800000000,  0.5024787600000000,  0.5672301000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.2956850600000000,  0.2945779000000000,  0.6839508100000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.7054221000000001,  0.0011071700000000,  0.6839508100000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.9988928300000000,  0.7043149399999999,  0.6839508100000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2956850600000000,  0.0011071700000000,  0.6839508100000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.9988928300000000,  0.2945779000000000,  0.6839508100000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.3720887700000000,  0.0376482800000000,  0.0172841500000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0180291700000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7651209400000000,  0.5302418800000001,  0.7993856800000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.4697581200000000,  0.2348790600000000,  0.7993856800000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.7651209400000000,  0.2348790600000000,  0.7993856800000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.1641879100000000,  0.0820939500000000,  0.9005634300000001 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.9179060500000000,  0.0820939500000000,  0.9005634300000001 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.9179060500000000,  0.8358120900000000,  0.9005634300000001 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.9623517200000000,  0.6279112300000000,  0.0172841500000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.3720887700000000,  0.3344405000000000,  0.0172841500000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.6655595000000000,  0.0376482800000000,  0.0172841500000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.9623517200000000,  0.3344405000000000,  0.0172841500000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.6655595000000000,  0.6279112300000000,  0.0172841500000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.0387554300000000,  0.3709816100000000,  0.3506174800000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3513625000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.4317876000000000,  0.8635752100000000,  0.1327190200000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.1364247900000000,  0.5682124000000000,  0.1327190200000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.4317876000000000,  0.5682124000000000,  0.1327190200000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.8308545700000000,  0.4154272900000000,  0.2338967600000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.5845727100000000,  0.4154272900000000,  0.2338967600000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.5845727100000000,  0.1691454300000000,  0.2338967600000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.6290183900000000,  0.9612445700000000,  0.3506174800000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.0387554300000000,  0.6677738300000000,  0.3506174800000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.3322261700000000,  0.3709816100000000,  0.3506174800000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.6290183900000000,  0.6677738300000000,  0.3506174800000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.3322261700000000,  0.9612445700000000,  0.3506174800000000 ]
  mass: 78.960000
- symbol: Cd # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5198048199999999 ]
  mass: 112.411000
- symbol: Cd # 59
  coordinates: [  0.1972622300000000,  0.0986311200000000,  0.7357225600000000 ]
  mass: 112.411000
- symbol: Cd # 60
  coordinates: [  0.9013688800000000,  0.0986311200000000,  0.7357225600000000 ]
  mass: 112.411000
- symbol: Cd # 61
  coordinates: [  0.9013688800000000,  0.8027377700000000,  0.7357225600000000 ]
  mass: 112.411000
- symbol: Cd # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8531381500000000 ]
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- symbol: Cd # 63
  coordinates: [  0.8639289000000000,  0.4319644500000000,  0.0690558900000000 ]
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- symbol: Cd # 64
  coordinates: [  0.5680355499999999,  0.4319644500000000,  0.0690558900000000 ]
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- symbol: Cd # 65
  coordinates: [  0.5680355499999999,  0.1360711000000000,  0.0690558900000000 ]
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- symbol: Cd # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1864714900000000 ]
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- symbol: Cd # 67
  coordinates: [  0.5305955600000000,  0.7652977900000000,  0.4023892300000000 ]
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- symbol: Cd # 68
  coordinates: [  0.2347022100000000,  0.7652977900000000,  0.4023892300000000 ]
  mass: 112.411000
- symbol: Cd # 69
  coordinates: [  0.2347022100000000,  0.4694044400000000,  0.4023892300000000 ]
  mass: 112.411000
- symbol: Sn # 70
  coordinates: [  0.1549653800000000,  0.3099307400000000,  0.6012593200000000 ]
  mass: 118.710000
- symbol: Sn # 71
  coordinates: [  0.6900692600000000,  0.8450346200000000,  0.6012593200000000 ]
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- symbol: Sn # 72
  coordinates: [  0.1549653800000000,  0.8450346200000000,  0.6012593200000000 ]
  mass: 118.710000
- symbol: Sn # 73
  coordinates: [  0.8216320400000000,  0.6432640800000000,  0.9345926500000000 ]
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- symbol: Sn # 74
  coordinates: [  0.3567359200000000,  0.1783679600000000,  0.9345926500000000 ]
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- symbol: Sn # 75
  coordinates: [  0.8216320400000000,  0.1783679600000000,  0.9345926500000000 ]
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- symbol: Sn # 76
  coordinates: [  0.4882987100000000,  0.9765974100000000,  0.2679259800000000 ]
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- symbol: Sn # 77
  coordinates: [  0.0234025900000000,  0.5117012900000000,  0.2679259800000000 ]
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- symbol: Sn # 78
  coordinates: [  0.4882987100000000,  0.5117012900000000,  0.2679259800000000 ]
  mass: 118.710000
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

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