Materials id 558235 / CaTaF7 / P2_1/c (14)

Phonon band structure

../../_images/mp-558235-band.png

Phonon DOS

../../_images/mp-558235-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558235-tprops.png

POSCAR.yaml

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

lattice:
- [    13.3498017800000000,     0.0000000000000000,     0.0174500400000000 ] # a
- [     0.0000000000000000,    11.6436969300000008,     0.0000000000000000 ] # b
- [    -0.1156466500000000,     0.0000000000000000,     9.8408965300000002 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.5397573800000000,  0.3993287300000000,  0.7630075200000001 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.8336322100000000,  0.5956025000000000,  0.9228500600000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.4602426200000000,  0.6006712700000000,  0.2369924800000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.1798436300000000,  0.9158803700000000,  0.0443105000000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.1663677900000000,  0.4043975000000000,  0.0771499400000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.8201563700000000,  0.0841196300000000,  0.9556895000000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.5397573800000000,  0.1006712700000000,  0.2630075200000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.8201563700000000,  0.4158803700000000,  0.4556895000000000 ]
  mass: 40.078000
- symbol: Ca # 9
  coordinates: [  0.1798436300000000,  0.5841196300000000,  0.5443105000000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.4602426200000000,  0.8993287300000000,  0.7369924799999999 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.8336322100000000,  0.9043975000000000,  0.4228500600000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.1663677900000000,  0.0956025000000000,  0.5771499400000000 ]
  mass: 40.078000
- symbol: Ta # 13
  coordinates: [  0.6530970100000000,  0.8528540200000000,  0.0807492400000000 ]
  mass: 180.947880
- symbol: Ta # 14
  coordinates: [  0.3231100100000000,  0.8810241599999999,  0.4098824600000000 ]
  mass: 180.947880
- symbol: Ta # 15
  coordinates: [  0.6768899900000001,  0.3810241600000000,  0.0901175400000000 ]
  mass: 180.947880
- symbol: Ta # 16
  coordinates: [  0.3231100100000000,  0.6189758400000001,  0.9098824599999999 ]
  mass: 180.947880
- symbol: Ta # 17
  coordinates: [  0.9854903600000000,  0.3533013300000000,  0.7397663400000000 ]
  mass: 180.947880
- symbol: Ta # 18
  coordinates: [  0.0145096400000000,  0.8533013300000000,  0.7602336600000000 ]
  mass: 180.947880
- symbol: Ta # 19
  coordinates: [  0.3469029900000000,  0.1471459800000000,  0.9192507599999999 ]
  mass: 180.947880
- symbol: Ta # 20
  coordinates: [  0.9854903600000000,  0.1466986700000000,  0.2397663400000000 ]
  mass: 180.947880
- symbol: Ta # 21
  coordinates: [  0.3469029900000000,  0.3528540200000000,  0.4192507600000000 ]
  mass: 180.947880
- symbol: Ta # 22
  coordinates: [  0.6768899900000001,  0.1189758400000000,  0.5901175400000001 ]
  mass: 180.947880
- symbol: Ta # 23
  coordinates: [  0.6530970100000000,  0.6471459800000000,  0.5807492400000001 ]
  mass: 180.947880
- symbol: Ta # 24
  coordinates: [  0.0145096400000000,  0.6466986700000000,  0.2602336600000000 ]
  mass: 180.947880
- symbol: F  # 25
  coordinates: [  0.0686307400000000,  0.4791727700000000,  0.6765936200000000 ]
  mass: 18.998403
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  coordinates: [  0.8656013400000000,  0.4473504300000000,  0.6822079400000000 ]
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  coordinates: [  0.7056146000000000,  0.7108622400000000,  0.9989058800000000 ]
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- symbol: F  # 54
  coordinates: [  0.5712903100000000,  0.1822401000000000,  0.4720968600000000 ]
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  coordinates: [  0.5787788800000000,  0.0006885400000000,  0.6184306000000001 ]
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  coordinates: [  0.7056146000000000,  0.7891377600000000,  0.4989058800000000 ]
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- symbol: F  # 57
  coordinates: [  0.2312708600000000,  0.1029675400000000,  0.0324653500000000 ]
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- symbol: F  # 58
  coordinates: [  0.2355261200000000,  0.7630397700000000,  0.4796553700000000 ]
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- symbol: F  # 59
  coordinates: [  0.5630873900000000,  0.6299998000000000,  0.4282524800000000 ]
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- symbol: F  # 60
  coordinates: [  0.6663958400000000,  0.4732722800000000,  0.5850477300000000 ]
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- symbol: F  # 61
  coordinates: [  0.9313692600000000,  0.9791727700000000,  0.8234063800000000 ]
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  coordinates: [  0.8656013400000000,  0.0526495700000000,  0.1822079400000000 ]
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  coordinates: [  0.4287096900000000,  0.8177599000000000,  0.5279031400000000 ]
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  coordinates: [  0.3756847200000000,  0.7497028200000000,  0.8088256600000000 ]
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  coordinates: [  0.3756847200000000,  0.7502971800000000,  0.3088256600000000 ]
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  coordinates: [  0.6881302000000000,  0.4598886600000000,  0.9059790300000000 ]
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  coordinates: [  0.3118698000000000,  0.5401113400000001,  0.0940209700000000 ]
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  coordinates: [  0.4212211200000000,  0.5006885400000000,  0.8815693999999999 ]
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  coordinates: [  0.2009851500000000,  0.5279022000000000,  0.9047137800000000 ]
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  coordinates: [  0.5712903100000000,  0.3177599000000000,  0.9720968600000000 ]
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  coordinates: [  0.7644738800000001,  0.2369602300000000,  0.5203446300000000 ]
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  coordinates: [  0.4098081700000000,  0.2253873800000000,  0.3231789700000000 ]
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  coordinates: [  0.8899830300000000,  0.2603415600000000,  0.2946184500000000 ]
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  coordinates: [  0.2009851500000000,  0.9720978000000000,  0.4047137800000000 ]
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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
- 105
- 106
- 107
- 108

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