Materials id 29386 / K6Sn2Se7 / P2_1/c (14)

Phonon band structure

../../_images/mp-29386-band.png

Phonon DOS

../../_images/mp-29386-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29386-tprops.png

POSCAR.yaml

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

lattice:
- [    17.0319711100000006,     0.0000000000000000,    -0.0003365000000000 ] # a
- [     0.0000000000000000,    12.3191715899999998,     0.0000000000000000 ] # b
- [    -4.3353950399999999,     0.0000000000000000,    19.2094751300000013 ] # c
points:
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- symbol: K  # 27
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- symbol: K  # 32
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- symbol: K  # 33
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- symbol: K  # 34
  coordinates: [  0.0462299600000000,  0.2716182900000000,  0.8053064100000000 ]
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- symbol: K  # 35
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  coordinates: [  0.9537700400000000,  0.7283817100000000,  0.1946935900000000 ]
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- symbol: K  # 37
  coordinates: [  0.5303828200000000,  0.9982072100000000,  0.2689300000000000 ]
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- symbol: K  # 38
  coordinates: [  0.4696171800000000,  0.4982072100000000,  0.2310700000000000 ]
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- symbol: K  # 39
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- symbol: K  # 47
  coordinates: [  0.0647221900000000,  0.6092889400000000,  0.5535443900000000 ]
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- symbol: K  # 48
  coordinates: [  0.9352778100000000,  0.1092889400000000,  0.9464556100000000 ]
  mass: 39.098300
- symbol: Se # 49
  coordinates: [  0.5155709500000000,  0.1798256700000000,  0.4793107500000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4844290500000000,  0.6798256700000000,  0.0206892500000000 ]
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- symbol: Se # 51
  coordinates: [  0.4844290500000000,  0.8201743300000000,  0.5206892500000000 ]
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- symbol: Se # 52
  coordinates: [  0.5155709500000000,  0.3201743300000000,  0.9793107500000000 ]
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- symbol: Se # 53
  coordinates: [  0.6686177500000000,  0.1757711000000000,  0.3676534800000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.3313822500000000,  0.6757711000000000,  0.1323465200000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.3313822500000000,  0.8242289000000000,  0.6323465200000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.6686177500000000,  0.3242289000000000,  0.8676534800000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.8673123400000000,  0.2190442300000000,  0.5572431100000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.1326876600000000,  0.7190442300000000,  0.9427568900000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.1326876600000000,  0.7809557700000000,  0.4427568900000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.8673123400000000,  0.2809557700000000,  0.0572431100000000 ]
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- symbol: Se # 61
  coordinates: [  0.0599301000000000,  0.1657516400000000,  0.4898417400000000 ]
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- symbol: Se # 62
  coordinates: [  0.9400699000000000,  0.6657516400000000,  0.0101582600000000 ]
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- symbol: Se # 63
  coordinates: [  0.9400699000000000,  0.8342483600000000,  0.5101582600000000 ]
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- symbol: Se # 64
  coordinates: [  0.0599301000000000,  0.3342483600000000,  0.9898417400000000 ]
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- symbol: Se # 65
  coordinates: [  0.4293386700000000,  0.2404723400000000,  0.2617537200000000 ]
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- symbol: Se # 66
  coordinates: [  0.5706613300000000,  0.7404723400000000,  0.2382462800000000 ]
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- symbol: Se # 67
  coordinates: [  0.5706613300000000,  0.7595276600000000,  0.7382462800000000 ]
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- symbol: Se # 68
  coordinates: [  0.4293386700000000,  0.2595276600000000,  0.7617537200000000 ]
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- symbol: Se # 69
  coordinates: [  0.6796683300000000,  0.0717425200000000,  0.1776452200000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.3203316700000000,  0.5717425200000000,  0.3223547800000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.3203316700000000,  0.9282574800000000,  0.8223547800000000 ]
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- symbol: Se # 72
  coordinates: [  0.6796683300000000,  0.4282574800000000,  0.6776452200000000 ]
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- symbol: Se # 73
  coordinates: [  0.6526728900000000,  0.4066557300000000,  0.1988135100000000 ]
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- symbol: Se # 74
  coordinates: [  0.3473271100000000,  0.9066557300000000,  0.3011864900000000 ]
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- symbol: Se # 75
  coordinates: [  0.3473271100000000,  0.5933442700000000,  0.8011864900000000 ]
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- symbol: Se # 76
  coordinates: [  0.6526728900000000,  0.0933442700000000,  0.6988135100000000 ]
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- symbol: Se # 77
  coordinates: [  0.0534510900000000,  0.0633197700000000,  0.6921139300000000 ]
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- symbol: Se # 78
  coordinates: [  0.9465489100000000,  0.5633197700000000,  0.8078860700000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.9465489100000000,  0.9366802300000000,  0.3078860700000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.0534510900000000,  0.4366802300000000,  0.1921139300000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.5595315199999999,  0.4698879600000000,  0.4018682700000000 ]
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- symbol: Se # 82
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- symbol: Se # 83
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- symbol: Se # 84
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- symbol: Se # 85
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- symbol: Se # 86
  coordinates: [  0.1370018500000000,  0.7574899800000000,  0.1981773600000000 ]
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- symbol: Se # 87
  coordinates: [  0.1370018500000000,  0.7425100200000000,  0.6981773600000000 ]
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- symbol: Se # 88
  coordinates: [  0.8629981500000000,  0.2425100200000000,  0.8018226400000000 ]
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- symbol: Se # 89
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- symbol: Se # 90
  coordinates: [  0.9266217500000000,  0.8923815000000000,  0.8405829000000000 ]
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- symbol: Se # 91
  coordinates: [  0.9266217500000000,  0.6076185000000000,  0.3405829000000000 ]
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- symbol: Se # 92
  coordinates: [  0.0733782500000000,  0.1076185000000000,  0.1594171000000000 ]
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- symbol: Se # 93
  coordinates: [  0.7685321500000000,  0.8108700599999999,  0.6204179399999999 ]
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- symbol: Se # 94
  coordinates: [  0.2314678500000000,  0.3108700600000000,  0.8795820600000001 ]
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- symbol: Se # 95
  coordinates: [  0.2314678500000000,  0.1891299400000000,  0.3795820600000000 ]
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- symbol: Se # 96
  coordinates: [  0.7685321500000000,  0.6891299400000001,  0.1204179400000000 ]
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- symbol: Se # 97
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- symbol: Se # 98
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- symbol: Se # 99
  coordinates: [  0.1823532600000000,  0.4592249300000000,  0.4833538100000000 ]
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- symbol: Se # 100
  coordinates: [  0.8176467400000000,  0.9592249300000000,  0.0166461900000000 ]
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- symbol: Se # 101
  coordinates: [  0.6957937800000000,  0.8075090700000001,  0.4061713700000000 ]
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- symbol: Se # 102
  coordinates: [  0.3042062200000000,  0.3075090700000000,  0.0938286300000000 ]
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- symbol: Se # 103
  coordinates: [  0.3042062200000000,  0.1924909300000000,  0.5938286300000000 ]
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- symbol: Se # 104
  coordinates: [  0.6957937800000000,  0.6924909299999999,  0.9061713700000000 ]
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- symbol: Sn # 105
  coordinates: [  0.7142406800000000,  0.2357675700000000,  0.2552598800000000 ]
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- symbol: Sn # 106
  coordinates: [  0.2857593200000000,  0.7357675700000000,  0.2447401200000000 ]
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- symbol: Sn # 107
  coordinates: [  0.2857593200000000,  0.7642324300000000,  0.7447401200000000 ]
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- symbol: Sn # 111
  coordinates: [  0.4661342700000000,  0.7270473500000000,  0.6297793800000000 ]
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- symbol: Sn # 112
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- symbol: Sn # 113
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  coordinates: [  0.0171239400000000,  0.2844224900000000,  0.1061429700000000 ]
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- symbol: Sn # 117
  coordinates: [  0.1990322600000000,  0.2566986000000000,  0.4914264400000000 ]
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- symbol: Sn # 118
  coordinates: [  0.8009677400000000,  0.7566986000000000,  0.0085735600000000 ]
  mass: 118.710000
- symbol: Sn # 119
  coordinates: [  0.8009677400000000,  0.7433014000000000,  0.5085735600000000 ]
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- symbol: Sn # 120
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  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
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120

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