Materials id 560419 / KZn4(PO4)3 / Pccn (56)

Phonon band structure

../../_images/mp-560419-band.png

Phonon DOS

../../_images/mp-560419-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560419-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1777764699999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.9193150499999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.6452397199999993 ] # c
points:
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  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8070586800000000 ]
  mass: 39.098300
- symbol: K  # 3
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  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6929413200000000 ]
  mass: 39.098300
- symbol: Zn # 5
  coordinates: [  0.1060559800000000,  0.9482918500000000,  0.6918325100000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.3939440200000000,  0.9482918500000000,  0.1918325100000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.6060559800000000,  0.0517081500000000,  0.8081674900000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.9123741300000000,  0.1451070000000000,  0.0039014000000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.0876258700000000,  0.8548930000000000,  0.9960985999999999 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.9123741300000000,  0.3548930000000000,  0.5039014000000001 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.8939440200000000,  0.0517081500000000,  0.3081674900000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.0876258700000000,  0.6451070000000000,  0.4960986000000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.6060559800000000,  0.4482918500000000,  0.3081674900000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.3939440200000000,  0.5517081500000000,  0.6918325100000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.5876258700000000,  0.1451070000000000,  0.5039014000000001 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.4123741300000000,  0.8548930000000000,  0.4960986000000000 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.8939440200000000,  0.4482918500000000,  0.8081674900000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.1060559800000000,  0.5517081500000000,  0.1918325100000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.5876258700000000,  0.3548930000000000,  0.0039014000000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.4123741300000000,  0.6451070000000000,  0.9960985999999999 ]
  mass: 65.409000
- symbol: P  # 21
  coordinates: [  0.7456645600000000,  0.5648184000000001,  0.5658115400000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.2543354400000000,  0.4351816000000000,  0.4341884600000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7543354400000000,  0.5648184000000001,  0.0658115400000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2462051800000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2537948200000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.2456645600000000,  0.4351816000000000,  0.9341884600000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7537948200000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.7543354400000000,  0.9351815999999999,  0.5658115400000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.7456645600000000,  0.9351815999999999,  0.0658115400000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.2543354400000000,  0.0648184000000000,  0.9341884600000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.2456645600000000,  0.0648184000000000,  0.4341884600000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7462051800000000 ]
  mass: 30.973762
- symbol: O  # 33
  coordinates: [  0.4038827900000000,  0.7624410500000000,  0.3429049300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1172940600000000,  0.0880224000000000,  0.3229949100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8827059400000000,  0.9119776000000001,  0.6770050900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8691082400000000,  0.6487388800000000,  0.5647818000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8691082400000000,  0.8512611200000000,  0.0647818000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2361405500000000,  0.8396739200000000,  0.1550326600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2638594500000000,  0.6603260800000000,  0.1550326600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6707589500000000,  0.5518815100000000,  0.4220622400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3292410500000000,  0.0518815100000000,  0.0779377600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6599615500000000,  0.4696723400000000,  0.1091692100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7638594500000000,  0.1603260800000000,  0.8449673400000000 ]
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- symbol: O  # 44
  coordinates: [  0.3827059400000000,  0.4119776000000000,  0.3229949100000000 ]
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- symbol: O  # 45
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- symbol: O  # 49
  coordinates: [  0.8292410500000000,  0.5518815100000000,  0.9220622400000000 ]
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- symbol: O  # 50
  coordinates: [  0.0961172100000000,  0.7624410500000000,  0.8429049300000000 ]
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- symbol: O  # 51
  coordinates: [  0.6172940600000000,  0.5880223999999999,  0.6770050900000000 ]
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- symbol: O  # 52
  coordinates: [  0.8400384500000000,  0.0303276600000000,  0.1091692100000000 ]
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- symbol: O  # 53
  coordinates: [  0.8827059400000000,  0.5880223999999999,  0.1770050900000000 ]
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- symbol: O  # 54
  coordinates: [  0.3691082400000000,  0.3512611200000000,  0.9352182000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5961172100000000,  0.2375589500000000,  0.6570950700000000 ]
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- symbol: O  # 56
  coordinates: [  0.3827059400000000,  0.0880224000000000,  0.8229949100000000 ]
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- symbol: O  # 57
  coordinates: [  0.3292410500000000,  0.4481184900000000,  0.5779377600000000 ]
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- symbol: O  # 58
  coordinates: [  0.3691082400000000,  0.1487388800000000,  0.4352182000000000 ]
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- symbol: O  # 59
  coordinates: [  0.1308917600000000,  0.3512611200000000,  0.4352182000000000 ]
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- symbol: O  # 60
  coordinates: [  0.6308917600000000,  0.8512611200000000,  0.5647818000000000 ]
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- symbol: O  # 61
  coordinates: [  0.1599615500000000,  0.5303276600000000,  0.3908307900000000 ]
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  coordinates: [  0.6599615500000000,  0.0303276600000000,  0.6091692100000000 ]
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- symbol: O  # 63
  coordinates: [  0.1707589500000000,  0.0518815100000000,  0.5779377600000000 ]
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  coordinates: [  0.8400384500000000,  0.4696723400000000,  0.6091692100000000 ]
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- symbol: O  # 65
  coordinates: [  0.5961172100000000,  0.2624410500000000,  0.1570950700000000 ]
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  coordinates: [  0.0961172100000000,  0.7375589500000000,  0.3429049300000000 ]
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  coordinates: [  0.3400384500000000,  0.9696723400000000,  0.3908307900000000 ]
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  coordinates: [  0.6308917600000000,  0.6487388800000000,  0.0647818000000000 ]
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  coordinates: [  0.7361405500000000,  0.1603260800000000,  0.3449673400000000 ]
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- symbol: O  # 75
  coordinates: [  0.4038827900000000,  0.7375589500000000,  0.8429049300000000 ]
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- symbol: O  # 76
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  coordinates: [  0.7638594500000000,  0.3396739200000000,  0.3449673400000000 ]
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- symbol: O  # 78
  coordinates: [  0.3400384500000000,  0.5303276600000000,  0.8908307900000000 ]
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- symbol: O  # 79
  coordinates: [  0.1172940600000000,  0.4119776000000000,  0.8229949100000000 ]
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- symbol: O  # 80
  coordinates: [  0.2638594500000000,  0.8396739200000000,  0.6550326600000000 ]
  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

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