Materials id 531687 / Nd6F17 / P3_2 (145)

Phonon band structure

../../_images/mp-531687-band.png

Phonon DOS

../../_images/mp-531687-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-531687-tprops.png

POSCAR.yaml

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

lattice:
- [     6.9605911799999998,     0.0000001300000000,     0.0000000000000000 ] # a
- [    -3.4802957000000001,     6.0280487100000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.4752159499999991 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.3260958200000000,  0.6542929400000000,  0.0694638900000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.7208759700000000,  0.7356875899999999,  0.0249121100000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.7113667800000000,  0.7361525600000000,  0.3586906100000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.6993137100000000,  0.9806628600000000,  0.1966762600000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.6972422100000000,  0.9927113200000000,  0.5284289100000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.7075356100000000,  0.9865038000000000,  0.8628310900000000 ]
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- symbol: F  # 7
  coordinates: [  0.0072886800000000,  0.7045308900000000,  0.1950955800000000 ]
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- symbol: F  # 10
  coordinates: [  0.9962880500000000,  0.9952530600000000,  0.1094773900000000 ]
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- symbol: F  # 11
  coordinates: [  0.9989649900000001,  0.0037119500000000,  0.4428107300000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.3281971000000000,  0.6739041800000000,  0.4027972200000000 ]
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- symbol: F  # 13
  coordinates: [  0.3292715400000000,  0.6698798900000000,  0.5853393099999999 ]
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  coordinates: [  0.3457070600000000,  0.6718029000000000,  0.7361305600000000 ]
  mass: 18.998403
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  coordinates: [  0.0047469400000000,  0.0010350100000000,  0.7761440600000000 ]
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  coordinates: [  0.9955771500000000,  0.9934862900000000,  0.2714875200000000 ]
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- symbol: F  # 17
  coordinates: [  0.9979091600000000,  0.0044228500000000,  0.6048208600000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.0065137100000000,  0.0020908400000000,  0.9381541900000000 ]
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  coordinates: [  0.2638474400000000,  0.9752142200000000,  0.0253572800000000 ]
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  coordinates: [  0.2643124100000000,  0.9851883800000000,  0.6915787799999999 ]
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  coordinates: [  0.0148116200000000,  0.2791240300000000,  0.3582454400000000 ]
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  coordinates: [  0.0247857800000000,  0.2886332200000000,  0.6920239500000001 ]
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  coordinates: [  0.3648144900000000,  0.9939771700000000,  0.1387952100000000 ]
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  coordinates: [  0.3653371000000000,  0.0085185100000000,  0.4698240000000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.3761307000000000,  0.0033647400000000,  0.8049952400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.2789681700000000,  0.2924643900000000,  0.1961644300000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.2813491300000000,  0.3006862900000000,  0.5300095900000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2954691100000000,  0.3027577900000000,  0.8617622500000000 ]
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- symbol: F  # 29
  coordinates: [  0.6321840900000000,  0.0505475000000000,  0.3086962800000000 ]
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- symbol: F  # 30
  coordinates: [  0.6426296700000000,  0.0476271600000000,  0.6411680199999999 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.6576189900000000,  0.0617632600000000,  0.9756621000000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.4041442600000000,  0.3423810100000000,  0.3089954300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.4183634100000000,  0.3678159100000000,  0.6420296100000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.4049974900000000,  0.3573703300000000,  0.9745013500000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.6625854600000000,  0.3262284400000000,  0.0706517800000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.6636429800000000,  0.3374145400000000,  0.4039851100000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.6737715600000000,  0.3363570200000000,  0.7373184400000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.6618072699999999,  0.3267703600000000,  0.2211200600000000 ]
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- symbol: F  # 39
  coordinates: [  0.6649631200000000,  0.3381927300000000,  0.5544534000000000 ]
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- symbol: F  # 40
  coordinates: [  0.6732296400000000,  0.3350368800000000,  0.8877867300000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.6431814300000001,  0.6346629000000000,  0.8031573400000001 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.6272340300000000,  0.6238693000000000,  0.1383285700000000 ]
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- symbol: F  # 43
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  coordinates: [  0.9494525000000000,  0.5816365900000000,  0.9753629500000000 ]
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  coordinates: [  0.3301201100000000,  0.6593916399999999,  0.2520059700000000 ]
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- symbol: F  # 51
  coordinates: [  0.3406083600000000,  0.6707284600000000,  0.9186726400000000 ]
  mass: 18.998403
- symbol: Nd # 52
  coordinates: [  0.6712756100000000,  0.6560402500000000,  0.2496172900000000 ]
  mass: 144.242000
- symbol: Nd # 53
  coordinates: [  0.6760526700000000,  0.6715034100000000,  0.5829380100000000 ]
  mass: 144.242000
- symbol: Nd # 54
  coordinates: [  0.6811612800000000,  0.6641376500000000,  0.9160029600000000 ]
  mass: 144.242000
- symbol: Nd # 55
  coordinates: [  0.6692140900000000,  0.9932137700000000,  0.0850980700000000 ]
  mass: 144.242000
- symbol: Nd # 56
  coordinates: [  0.9829763600000000,  0.3188387200000000,  0.2493363000000000 ]
  mass: 144.242000
- symbol: Nd # 57
  coordinates: [  0.9847646400000000,  0.3287243900000000,  0.5829506200000000 ]
  mass: 144.242000
- symbol: Nd # 58
  coordinates: [  0.3284965900000000,  0.0045492700000000,  0.2496046800000000 ]
  mass: 144.242000
- symbol: Nd # 59
  coordinates: [  0.3358623500000000,  0.0170236400000000,  0.5826696300000000 ]
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- symbol: Nd # 60
  coordinates: [  0.3439597500000000,  0.0152353600000000,  0.9162839600000000 ]
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- symbol: Nd # 61
  coordinates: [  0.3225507300000000,  0.3145839800000000,  0.0843215700000000 ]
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- symbol: Nd # 62
  coordinates: [  0.3239996500000000,  0.3307859100000000,  0.4184314100000000 ]
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- symbol: Nd # 63
  coordinates: [  0.3348782300000000,  0.3271107400000000,  0.7503242600000000 ]
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- symbol: Nd # 64
  coordinates: [  0.6728892600000000,  0.0077674800000000,  0.4169909200000000 ]
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- symbol: Nd # 65
  coordinates: [  0.6854160200000000,  0.0079667600000000,  0.7509882300000000 ]
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- symbol: Nd # 66
  coordinates: [  0.9954507300000000,  0.3239473300000000,  0.9162713500000000 ]
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- symbol: Nd # 67
  coordinates: [  0.9922325200000000,  0.6651217699999999,  0.0836575900000000 ]
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- symbol: Nd # 68
  coordinates: [  0.9920332400000000,  0.6774492700000000,  0.4176549000000000 ]
  mass: 144.242000
- symbol: Nd # 69
  coordinates: [  0.0067862300000000,  0.6760003500000000,  0.7517647400000000 ]
  mass: 144.242000
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

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