Materials id 555816 / KDy(SeO4)2 / Pna2_1 (33)

Phonon band structure

../../_images/mp-555816-band.png

Phonon DOS

../../_images/mp-555816-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555816-tprops.png

POSCAR.yaml

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

lattice:
- [    27.3760712999999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.6298458900000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9783536999999995 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.3332058600000000,  0.2809946100000000,  0.7838758700000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.9179725600000000,  0.7456188800000000,  0.4484070800000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.1667941400000000,  0.7809946100000000,  0.2838758700000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.4179725600000000,  0.7543811200000000,  0.4484070800000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0820274400000000,  0.2543811200000000,  0.9484070800000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.8332058600000000,  0.2190053900000000,  0.7838758700000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.6667941400000000,  0.7190053900000000,  0.2838758700000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.5820274400000000,  0.2456188800000000,  0.9484070800000000 ]
  mass: 39.098300
- symbol: Dy # 9
  coordinates: [  0.0531714200000000,  0.2775943200000000,  0.4168643100000000 ]
  mass: 162.500000
- symbol: Dy # 10
  coordinates: [  0.9468285800000000,  0.7224056800000001,  0.9168643100000000 ]
  mass: 162.500000
- symbol: Dy # 11
  coordinates: [  0.4468285800000000,  0.7775943199999999,  0.9168643100000000 ]
  mass: 162.500000
- symbol: Dy # 12
  coordinates: [  0.3011214000000000,  0.3279061400000000,  0.3235211200000000 ]
  mass: 162.500000
- symbol: Dy # 13
  coordinates: [  0.1988786000000000,  0.8279061400000000,  0.8235211200000000 ]
  mass: 162.500000
- symbol: Dy # 14
  coordinates: [  0.8011214000000000,  0.1720938600000000,  0.3235211200000000 ]
  mass: 162.500000
- symbol: Dy # 15
  coordinates: [  0.6988786000000000,  0.6720938600000000,  0.8235211200000000 ]
  mass: 162.500000
- symbol: Dy # 16
  coordinates: [  0.5531714200000000,  0.2224056800000000,  0.4168643100000000 ]
  mass: 162.500000
- symbol: Se # 17
  coordinates: [  0.3173982600000000,  0.8123243000000000,  0.0549982600000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.7074140200000000,  0.2109071200000000,  0.0216129300000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.4563765900000000,  0.2374869200000000,  0.7172840800000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7925859800000000,  0.7109071200000000,  0.5216129300000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.8173982600000000,  0.6876757000000000,  0.0549982600000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.0436234100000000,  0.7374869200000000,  0.2172840800000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.2925859800000000,  0.7890928800000000,  0.5216129300000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.5672879000000000,  0.7323491200000000,  0.6889007400000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9327121000000000,  0.2323491200000000,  0.1889007400000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.9563765900000000,  0.2625130800000000,  0.7172840800000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5436234100000000,  0.7625130800000000,  0.2172840800000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.2074140200000000,  0.2890928800000000,  0.0216129300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.1826017400000000,  0.3123243000000000,  0.5549982600000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.0672879000000000,  0.7676508800000000,  0.6889007400000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.6826017400000000,  0.1876757000000000,  0.5549982600000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.4327121000000000,  0.2676508800000000,  0.1889007400000000 ]
  mass: 78.960000
- symbol: O  # 33
  coordinates: [  0.3576883600000000,  0.8017149800000000,  0.9166121400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8576883600000000,  0.6982850200000000,  0.9166121400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5721042900000000,  0.0097415500000000,  0.6260426500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7376739300000000,  0.2633773700000000,  0.4920615100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8922625500000000,  0.1977799500000000,  0.3252933200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1423116400000000,  0.3017149800000000,  0.4166121400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0775895000000000,  0.9561728500000000,  0.5507408000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9888208300000000,  0.1817763300000000,  0.2525498600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9903569200000000,  0.3373482500000000,  0.8638875100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5763543800000001,  0.5159194000000000,  0.2422480200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4903569200000000,  0.1626517500000000,  0.8638875100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2623260700000000,  0.7366226299999999,  0.9920615100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5111791700000000,  0.6817763300000000,  0.7525498600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6729096500000000,  0.9779737500000000,  0.9757670400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4278957100000000,  0.9902584500000000,  0.1260426500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8295130900000000,  0.9486540999999999,  0.5290796600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3922625500000000,  0.3022200500000000,  0.3252933200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2302360600000000,  0.3368102900000000,  0.1895886700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9224105000000000,  0.0438271500000000,  0.0507408000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8270903500000000,  0.4779737500000000,  0.4757670400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3270903500000000,  0.0220262500000000,  0.4757670400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0827482200000000,  0.5078598900000000,  0.2139274100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2376739300000000,  0.2366226300000000,  0.4920615100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1666680100000000,  0.1214123400000000,  0.6867593700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5775895000000000,  0.5438271500000000,  0.5507408000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7550341500000000,  0.7843455400000000,  0.3845226800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7449658500000000,  0.2843455400000000,  0.8845226800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9236456199999999,  0.0159194000000000,  0.7422480200000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7697639400000000,  0.6631897100000000,  0.6895886700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4224105000000000,  0.4561728500000000,  0.0507408000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3166650800000000,  0.0855237400000000,  0.1248377700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7623260700000000,  0.7633773700000001,  0.9920615100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7302360600000000,  0.1631897100000000,  0.1895886700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.9278957100000000,  0.5097415500000000,  0.1260426500000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5096430800000000,  0.8373482500000000,  0.3638875100000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6833349200000000,  0.9144762600000000,  0.6248377700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.0763543800000000,  0.9840806000000000,  0.2422480200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.4888208300000000,  0.3182236700000000,  0.2525498600000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0096430800000000,  0.6626517500000000,  0.3638875100000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.6077374500000000,  0.6977799500000000,  0.8252933200000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5827482200000000,  0.9921401100000000,  0.2139274100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.4236456200000000,  0.4840806000000000,  0.7422480200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.2697639400000000,  0.8368102900000000,  0.6895886700000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.4172517800000000,  0.0078598900000000,  0.7139274100000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.6423116400000000,  0.1982850200000000,  0.4166121400000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.0165328000000000,  0.7578889599999999,  0.0535172600000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.6704869100000000,  0.4486541000000000,  0.0290796600000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.2449658500000000,  0.2156544600000000,  0.8845226800000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.6666680100000000,  0.3785876600000000,  0.6867593700000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.1833349200000000,  0.5855237400000000,  0.6248377700000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.8333319900000000,  0.8785876600000000,  0.1867593700000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.3333319900000000,  0.6214123400000000,  0.1867593700000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.0111791700000000,  0.8182236700000000,  0.7525498600000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.1704869100000000,  0.0513459000000000,  0.0290796600000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.3295130900000000,  0.5513459000000001,  0.5290796600000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.0721042900000000,  0.4902584500000000,  0.6260426500000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.2550341500000000,  0.7156544600000000,  0.3845226800000000 ]
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- symbol: O  # 90
  coordinates: [  0.4834672000000000,  0.2578889600000000,  0.5535172600000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.9834672000000000,  0.2421110400000000,  0.5535172600000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.1077374500000000,  0.8022200500000000,  0.8252933200000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.1729096500000000,  0.5220262500000000,  0.9757670400000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.5165328000000000,  0.7421110400000001,  0.0535172600000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.9172517800000000,  0.4921401100000000,  0.7139274100000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.8166650800000000,  0.4144762600000000,  0.1248377700000000 ]
  mass: 15.999400
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