Materials id 555816 / KDy(SeO4)2 / Pna2_1 (33)¶
- Date page updated: 2018-4-17
- Space group type: Pna2_1 (33) / P 2c -2n
- Number of formula units (Z): 8
- Phonon raw data:
mp-555816-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-555816/
Phonon band structure¶
Phonon DOS¶
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 ]
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- symbol: O # 48
coordinates: [ 0.8295130900000000, 0.9486540999999999, 0.5290796600000000 ]
mass: 15.999400
- symbol: O # 49
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mass: 15.999400
- symbol: O # 50
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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 ]
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- 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 ]
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- symbol: O # 69
coordinates: [ 0.0763543800000000, 0.9840806000000000, 0.2422480200000000 ]
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- symbol: O # 71
coordinates: [ 0.0096430800000000, 0.6626517500000000, 0.3638875100000000 ]
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coordinates: [ 0.6077374500000000, 0.6977799500000000, 0.8252933200000000 ]
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coordinates: [ 0.4172517800000000, 0.0078598900000000, 0.7139274100000000 ]
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coordinates: [ 0.0165328000000000, 0.7578889599999999, 0.0535172600000000 ]
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coordinates: [ 0.6704869100000000, 0.4486541000000000, 0.0290796600000000 ]
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coordinates: [ 0.2449658500000000, 0.2156544600000000, 0.8845226800000000 ]
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coordinates: [ 0.6666680100000000, 0.3785876600000000, 0.6867593700000000 ]
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coordinates: [ 0.1833349200000000, 0.5855237400000000, 0.6248377700000000 ]
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coordinates: [ 0.0721042900000000, 0.4902584500000000, 0.6260426500000000 ]
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- symbol: O # 89
coordinates: [ 0.2550341500000000, 0.7156544600000000, 0.3845226800000000 ]
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coordinates: [ 0.4834672000000000, 0.2578889600000000, 0.5535172600000000 ]
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coordinates: [ 0.9834672000000000, 0.2421110400000000, 0.5535172600000000 ]
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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.
