Materials id 581517 / K2In(PSe4)2 / Cc (9)

Phonon band structure

../../_images/mp-581517-band.png

Phonon DOS

../../_images/mp-581517-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-581517-tprops.png

POSCAR.yaml

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

lattice:
- [    11.1579123100000004,     0.0000000000000000,     0.0357647900000000 ] # a
- [     0.0000000000000000,    22.6553643700000009,     0.0000000000000000 ] # b
- [    -4.1284059800000001,     0.0000000000000000,    11.8782512600000008 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.8117307100000000,  0.0594296400000000,  0.0744611300000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.8393466300000000,  0.1994215100000000,  0.3431293600000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.4066612900000000,  0.1991263900000000,  0.3242207500000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.3393466300000000,  0.3005784900000000,  0.8431293600000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.3117307100000000,  0.4405703600000000,  0.5744611300000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.2006095800000000,  0.0543997900000000,  0.0165014300000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.7006095800000000,  0.4456002100000000,  0.5165014300000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.9066612900000000,  0.3008736100000000,  0.8242207499999999 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.3117307100000000,  0.5594296400000000,  0.0744611300000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.3393466300000000,  0.6994215100000000,  0.3431293600000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.9066612900000000,  0.6991263900000000,  0.3242207500000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.8393466300000000,  0.8005784900000000,  0.8431293600000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.8117307100000000,  0.9405703600000000,  0.5744611300000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.7006095800000000,  0.5543997899999999,  0.0165014300000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.2006095800000000,  0.9456002100000001,  0.5165014300000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.4066612900000000,  0.8008736100000000,  0.8242207499999999 ]
  mass: 39.098300
- symbol: In # 17
  coordinates: [  0.2441095400000000,  0.3773344300000000,  0.1876712500000000 ]
  mass: 114.818000
- symbol: In # 18
  coordinates: [  0.3847086600000000,  0.1167305100000000,  0.6871663099999999 ]
  mass: 114.818000
- symbol: In # 19
  coordinates: [  0.7441095400000000,  0.1226655700000000,  0.6876712500000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.8847086600000000,  0.3832694900000000,  0.1871663100000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.7441095400000000,  0.8773344300000000,  0.1876712500000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.8847086600000000,  0.6167305100000000,  0.6871663099999999 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.2441095400000000,  0.6226655700000000,  0.6876712500000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.3847086600000000,  0.8832694900000000,  0.1871663100000000 ]
  mass: 114.818000
- symbol: P  # 25
  coordinates: [  0.5701454200000000,  0.0265669300000000,  0.2070734700000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.5473738000000000,  0.4177136100000000,  0.1322945800000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.0601339000000000,  0.2329090700000000,  0.1678352900000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.0859864800000000,  0.1638736600000000,  0.7428484500000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.5601339000000000,  0.2670909300000000,  0.6678352900000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.0701454200000000,  0.4734330700000000,  0.7070734700000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.0473738000000000,  0.0822863900000000,  0.6322945800000001 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.5859864800000000,  0.3361263400000000,  0.2428484500000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.0701454200000000,  0.5265669300000000,  0.2070734700000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.0473738000000000,  0.9177136100000000,  0.1322945800000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.5601339000000000,  0.7329090700000001,  0.1678352900000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.5859864800000000,  0.6638736600000000,  0.7428484500000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.0601339000000000,  0.7670909299999999,  0.6678352900000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.5701454200000000,  0.9734330700000000,  0.7070734700000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5473738000000000,  0.5822863900000000,  0.6322945800000001 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0859864800000000,  0.8361263400000000,  0.2428484500000000 ]
  mass: 30.973762
- symbol: Se # 41
  coordinates: [  0.2577298900000000,  0.4853752400000000,  0.2921925700000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.6225508300000000,  0.2464962400000000,  0.8544243200000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.8693189099999999,  0.2703698100000000,  0.0914054200000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.0129469500000000,  0.4913672200000000,  0.5188714800000001 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.9681936799999999,  0.1512041800000000,  0.8535728100000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.7041858400000000,  0.2337448800000000,  0.5963355700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.6251825300000000,  0.1425550900000000,  0.8467915000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.3450650900000000,  0.4111299900000000,  0.0273843600000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.0070640500000000,  0.4046015800000000,  0.0296971400000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.7577298900000000,  0.0146247600000000,  0.7921925700000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.4681936800000000,  0.3487958200000000,  0.3535728100000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.0938427100000000,  0.0048954200000000,  0.7376953300000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.0705277000000000,  0.1372323400000000,  0.1864605800000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.5129469500000000,  0.0086327800000000,  0.0188714800000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.5460792300000000,  0.2593065600000000,  0.1374264900000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.6585402600000000,  0.4020163700000000,  0.0180699500000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.7867582800000000,  0.3473120100000000,  0.3510245800000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.0807074000000000,  0.3774599400000000,  0.6979184800000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.4049007000000000,  0.0011748500000000,  0.7575274100000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.2867582800000000,  0.1526879900000000,  0.8510245800000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.5705277000000000,  0.3627676600000000,  0.6864605800000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.1225508300000000,  0.2535037600000000,  0.3544243200000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.5807074000000000,  0.1225400600000000,  0.1979184800000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.5938427100000000,  0.4951045800000000,  0.2376953300000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.1585402600000000,  0.0979836300000000,  0.5180699500000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.8450650900000000,  0.0888700100000000,  0.5273843600000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.5070640500000000,  0.0953984200000000,  0.5296971400000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.9049007000000000,  0.4988251500000000,  0.2575274100000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.1251825300000000,  0.3574449100000000,  0.3467915000000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.0460792300000000,  0.2406934400000000,  0.6374264900000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.2041858400000000,  0.2662551200000000,  0.0963355700000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.3693189100000000,  0.2296301900000000,  0.5914054200000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.7577298900000000,  0.9853752400000000,  0.2921925700000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.1225508300000000,  0.7464962400000000,  0.8544243200000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.3693189100000000,  0.7703698100000000,  0.0914054200000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.5129469500000000,  0.9913672200000000,  0.5188714800000001 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.4681936800000000,  0.6512041800000000,  0.8535728100000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.2041858400000000,  0.7337448800000000,  0.5963355700000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.1251825300000000,  0.6425550900000000,  0.8467915000000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.8450650900000000,  0.9111299899999999,  0.0273843600000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.5070640500000000,  0.9046015800000000,  0.0296971400000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.2577298900000000,  0.5146247600000000,  0.7921925700000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.9681936799999999,  0.8487958200000000,  0.3535728100000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.5938427100000000,  0.5048954200000000,  0.7376953300000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.5705277000000000,  0.6372323400000000,  0.1864605800000000 ]
  mass: 78.960000
- symbol: Se # 86
  coordinates: [  0.0129469500000000,  0.5086327800000000,  0.0188714800000000 ]
  mass: 78.960000
- symbol: Se # 87
  coordinates: [  0.0460792300000000,  0.7593065600000000,  0.1374264900000000 ]
  mass: 78.960000
- symbol: Se # 88
  coordinates: [  0.1585402600000000,  0.9020163700000000,  0.0180699500000000 ]
  mass: 78.960000
- symbol: Se # 89
  coordinates: [  0.2867582800000000,  0.8473120100000000,  0.3510245800000000 ]
  mass: 78.960000
- symbol: Se # 90
  coordinates: [  0.5807074000000000,  0.8774599400000000,  0.6979184800000000 ]
  mass: 78.960000
- symbol: Se # 91
  coordinates: [  0.9049007000000000,  0.5011748499999999,  0.7575274100000000 ]
  mass: 78.960000
- symbol: Se # 92
  coordinates: [  0.7867582800000000,  0.6526879900000000,  0.8510245800000000 ]
  mass: 78.960000
- symbol: Se # 93
  coordinates: [  0.0705277000000000,  0.8627676600000000,  0.6864605800000000 ]
  mass: 78.960000
- symbol: Se # 94
  coordinates: [  0.6225508300000000,  0.7535037600000000,  0.3544243200000000 ]
  mass: 78.960000
- symbol: Se # 95
  coordinates: [  0.0807074000000000,  0.6225400600000000,  0.1979184800000000 ]
  mass: 78.960000
- symbol: Se # 96
  coordinates: [  0.0938427100000000,  0.9951045800000000,  0.2376953300000000 ]
  mass: 78.960000
- symbol: Se # 97
  coordinates: [  0.6585402600000000,  0.5979836300000000,  0.5180699500000000 ]
  mass: 78.960000
- symbol: Se # 98
  coordinates: [  0.3450650900000000,  0.5888700100000001,  0.5273843600000000 ]
  mass: 78.960000
- symbol: Se # 99
  coordinates: [  0.0070640500000000,  0.5953984200000000,  0.5296971400000000 ]
  mass: 78.960000
- symbol: Se # 100
  coordinates: [  0.4049007000000000,  0.9988251500000001,  0.2575274100000000 ]
  mass: 78.960000
- symbol: Se # 101
  coordinates: [  0.6251825300000000,  0.8574449100000000,  0.3467915000000000 ]
  mass: 78.960000
- symbol: Se # 102
  coordinates: [  0.5460792300000000,  0.7406934400000000,  0.6374264900000000 ]
  mass: 78.960000
- symbol: Se # 103
  coordinates: [  0.7041858400000000,  0.7662551200000000,  0.0963355700000000 ]
  mass: 78.960000
- symbol: Se # 104
  coordinates: [  0.8693189099999999,  0.7296301900000000,  0.5914054200000000 ]
  mass: 78.960000
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

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