Materials id 21705 / K2In3AgSe6 / C2/c (15)

Phonon band structure

../../_images/mp-21705-band.png

Phonon DOS

../../_images/mp-21705-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-21705-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6476011600000007,     0.0000000000000000,    -0.0086875500000000 ] # a
- [     0.0000000000000000,    11.6419798599999993,     0.0000000000000000 ] # b
- [    -2.9906393100000002,     0.0000000000000000,    21.1858795800000017 ] # c
points:
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  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1563343500000000,  0.0507403700000000,  0.4178151700000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.1563343500000000,  0.9492596300000000,  0.9178151700000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.8436656500000000,  0.9492596300000000,  0.5821848300000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5702535800000000,  0.8219595300000000,  0.0821082400000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.4297464200000000,  0.8219595300000000,  0.4178917600000000 ]
  mass: 39.098300
- symbol: K  # 7
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  mass: 39.098300
- symbol: K  # 8
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- symbol: K  # 9
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  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.6563343500000000,  0.5507403700000000,  0.4178151700000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.6563343500000000,  0.4492596300000000,  0.9178151700000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.3436656500000000,  0.4492596300000000,  0.5821848300000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.0702535800000000,  0.3219595300000000,  0.0821082400000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.9297464200000000,  0.3219595300000000,  0.4178917600000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.9297464200000000,  0.6780404700000000,  0.9178917599999999 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.0702535800000000,  0.6780404700000000,  0.5821082400000001 ]
  mass: 39.098300
- symbol: Se # 17
  coordinates: [  0.3464070600000000,  0.9651772500000000,  0.5397880800000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.6535929400000000,  0.9651772500000000,  0.9602119200000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.6535929400000000,  0.0348227500000000,  0.4602119200000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.3464070600000000,  0.0348227500000000,  0.0397880800000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.5443529100000000,  0.6630631200000000,  0.5399840900000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.4556470900000000,  0.6630631200000000,  0.9600159100000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.4556470900000000,  0.3369368800000000,  0.4600159100000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.5443529100000000,  0.3369368800000000,  0.0399840900000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.0974775800000000,  0.0742693100000000,  0.1751971800000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.9025224200000000,  0.0742693100000000,  0.3248028200000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.9025224200000000,  0.9257306900000000,  0.8248028200000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.0974775800000000,  0.9257306900000000,  0.6751971800000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.6374072500000000,  0.7988737900000000,  0.3252665600000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.3625927500000000,  0.7988737900000000,  0.1747334400000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.3625927500000000,  0.2011262100000000,  0.6747334400000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.6374072500000000,  0.2011262100000000,  0.8252665600000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.3442950500000000,  0.3193416700000000,  0.1747271800000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.6557049500000000,  0.3193416700000000,  0.3252728200000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.6557049500000000,  0.6806583300000000,  0.8252728200000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.3442950500000000,  0.6806583300000000,  0.6747271800000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.3820073100000000,  0.0515603400000000,  0.3248789200000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.6179926900000000,  0.0515603400000000,  0.1751210800000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.6179926900000000,  0.9484396600000000,  0.6751210800000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.3820073100000000,  0.9484396600000000,  0.8248789200000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.8464070600000000,  0.4651772500000000,  0.5397880800000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1535929400000000,  0.4651772500000000,  0.9602119200000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1535929400000000,  0.5348227500000000,  0.4602119200000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.8464070600000000,  0.5348227500000000,  0.0397880800000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.0443529100000000,  0.1630631200000000,  0.5399840900000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.9556470900000000,  0.1630631200000000,  0.9600159100000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.9556470900000000,  0.8369368800000000,  0.4600159100000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.0443529100000000,  0.8369368800000000,  0.0399840900000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.5974775800000000,  0.5742693100000000,  0.1751971800000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4025224200000000,  0.5742693100000000,  0.3248028200000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.4025224200000000,  0.4257306900000000,  0.8248028200000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.5974775800000000,  0.4257306900000000,  0.6751971800000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.1374072500000000,  0.2988737900000000,  0.3252665600000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.8625927500000000,  0.2988737900000000,  0.1747334400000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.8625927500000000,  0.7011262100000000,  0.6747334400000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.1374072500000000,  0.7011262100000000,  0.8252665600000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.8442950500000000,  0.8193416700000000,  0.1747271800000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.1557049500000000,  0.8193416700000000,  0.3252728200000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.1557049500000000,  0.1806583300000000,  0.8252728200000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.8442950500000000,  0.1806583300000000,  0.6747271800000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.8820073100000000,  0.5515603400000000,  0.3248789200000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.1179926900000000,  0.5515603400000000,  0.1751210800000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.1179926900000000,  0.4484396600000000,  0.6751210800000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.8820073100000000,  0.4484396600000000,  0.8248789200000000 ]
  mass: 78.960000
- symbol: Ag # 65
  coordinates: [  0.5000000000000000,  0.0633976600000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 66
  coordinates: [  0.5000000000000000,  0.9366023400000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 67
  coordinates: [  0.5000000000000000,  0.5653526900000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 68
  coordinates: [  0.5000000000000000,  0.4346473100000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 69
  coordinates: [  0.0000000000000000,  0.5633976600000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 70
  coordinates: [  0.0000000000000000,  0.4366023400000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 71
  coordinates: [  0.0000000000000000,  0.0653526900000000,  0.7500000000000000 ]
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- symbol: Ag # 72
  coordinates: [  0.0000000000000000,  0.9346473100000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: In # 73
  coordinates: [  0.2137156600000000,  0.0630862800000000,  0.6126241900000000 ]
  mass: 114.818000
- symbol: In # 74
  coordinates: [  0.7862843400000000,  0.0630862800000000,  0.8873758100000000 ]
  mass: 114.818000
- symbol: In # 75
  coordinates: [  0.7862843400000000,  0.9369137199999999,  0.3873758100000000 ]
  mass: 114.818000
- symbol: In # 76
  coordinates: [  0.2137156600000000,  0.9369137199999999,  0.1126241900000000 ]
  mass: 114.818000
- symbol: In # 77
  coordinates: [  0.4651613200000000,  0.8148983600000000,  0.6123150200000000 ]
  mass: 114.818000
- symbol: In # 78
  coordinates: [  0.5348386800000000,  0.8148983600000000,  0.8876849800000000 ]
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- symbol: In # 79
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- symbol: In # 80
  coordinates: [  0.4651613200000000,  0.1851016400000000,  0.1123150200000000 ]
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- symbol: In # 81
  coordinates: [  0.2523206600000000,  0.8136458100000000,  0.7500251800000000 ]
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- symbol: In # 82
  coordinates: [  0.7476793400000000,  0.8136458100000000,  0.7499748200000000 ]
  mass: 114.818000
- symbol: In # 83
  coordinates: [  0.7476793400000000,  0.1863541900000000,  0.2499748200000000 ]
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- symbol: In # 84
  coordinates: [  0.2523206600000000,  0.1863541900000000,  0.2500251800000000 ]
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- symbol: In # 85
  coordinates: [  0.7137156600000000,  0.5630862800000001,  0.6126241900000000 ]
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- symbol: In # 87
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- symbol: In # 88
  coordinates: [  0.7137156600000000,  0.4369137200000000,  0.1126241900000000 ]
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- symbol: In # 89
  coordinates: [  0.9651613200000000,  0.3148983600000000,  0.6123150200000000 ]
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- symbol: In # 90
  coordinates: [  0.0348386800000000,  0.3148983600000000,  0.8876849800000000 ]
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- symbol: In # 91
  coordinates: [  0.0348386800000000,  0.6851016400000000,  0.3876849800000000 ]
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- symbol: In # 92
  coordinates: [  0.9651613200000000,  0.6851016400000000,  0.1123150200000000 ]
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- symbol: In # 93
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- symbol: In # 94
  coordinates: [  0.2476793400000000,  0.3136458100000000,  0.7499748200000000 ]
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- symbol: In # 95
  coordinates: [  0.2476793400000000,  0.6863541900000000,  0.2499748200000000 ]
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- symbol: In # 96
  coordinates: [  0.7523206600000000,  0.6863541900000000,  0.2500251800000000 ]
  mass: 114.818000
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

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