Materials id 17208 / K2Li14Zr3O14 / Immm (71)

Phonon band structure

../../_images/mp-17208-band.png

Phonon DOS

../../_images/mp-17208-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17208-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2630640000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7608604300000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.4202002599999997 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.7713396400000000,  0.8401725700000000,  0.3644327800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.7286603600000000,  0.3401725700000000,  0.1355672200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.2286603600000000,  0.1598274300000000,  0.3644327800000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.2713396400000000,  0.6598274300000000,  0.1355672200000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.7713396400000000,  0.1598274300000000,  0.3644327800000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5000000000000000,  0.3462073300000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5000000000000000,  0.6537926700000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.5000000000000000,  0.6422229699999999,  0.2701949900000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.0000000000000000,  0.8577770300000001,  0.2298050100000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0000000000000000,  0.1422229700000000,  0.2298050100000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.5000000000000000,  0.3577770300000000,  0.2701949900000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.2286603600000000,  0.8401725700000000,  0.3644327800000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.7286603600000000,  0.6598274300000000,  0.1355672200000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.2713396400000000,  0.3401725700000000,  0.1355672200000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.2713396400000000,  0.3401725700000000,  0.8644327800000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.2286603600000000,  0.8401725700000000,  0.6355672200000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.7286603600000000,  0.6598274300000000,  0.8644327800000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.7713396400000000,  0.1598274300000000,  0.6355672200000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.2713396400000000,  0.6598274300000000,  0.8644327800000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.0000000000000000,  0.8462073300000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.0000000000000000,  0.1537926700000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.0000000000000000,  0.1422229700000000,  0.7701949900000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.5000000000000000,  0.3577770300000000,  0.7298050100000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.5000000000000000,  0.6422229699999999,  0.7298050100000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.0000000000000000,  0.8577770300000001,  0.7701949900000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.7286603600000000,  0.3401725700000000,  0.8644327800000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.2286603600000000,  0.1598274300000000,  0.6355672200000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.7713396400000000,  0.8401725700000000,  0.6355672200000000 ]
  mass: 6.941000
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.1794187900000000,  0.3720326500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5000000000000000,  0.7904739400000000,  0.1292931700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5000000000000000,  0.2095260600000000,  0.1292931700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0000000000000000,  0.7095260600000000,  0.3707068300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.2904739400000000,  0.3707068300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7855013400000000,  0.0000000000000000,  0.2444676900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2855013400000000,  0.5000000000000000,  0.2555323100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7144986600000000,  0.5000000000000000,  0.2555323100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2144986600000000,  0.0000000000000000,  0.2444676900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7129376900000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2870623100000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5000000000000000,  0.8205812099999999,  0.3720326500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0000000000000000,  0.6794187900000001,  0.1279673500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0000000000000000,  0.3205812100000000,  0.1279673500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0000000000000000,  0.6794187900000001,  0.8720326500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0000000000000000,  0.2904739400000000,  0.6292931700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0000000000000000,  0.7095260600000000,  0.6292931700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5000000000000000,  0.2095260600000000,  0.8707068300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5000000000000000,  0.7904739400000000,  0.8707068300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2855013400000000,  0.5000000000000000,  0.7444676900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7855013400000000,  0.0000000000000000,  0.7555323100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2144986600000000,  0.0000000000000000,  0.7555323100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7144986600000000,  0.5000000000000000,  0.7444676900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2129376900000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7870623100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0000000000000000,  0.3205812100000000,  0.8720326500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5000000000000000,  0.1794187900000000,  0.6279673500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5000000000000000,  0.8205812099999999,  0.6279673500000000 ]
  mass: 15.999400
- symbol: K  # 57
  coordinates: [  0.7607791600000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.2392208400000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.2607791600000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.7392208400000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: Zr # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 91.224000
- symbol: Zr # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2717875000000000 ]
  mass: 91.224000
- symbol: Zr # 63
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2282125000000000 ]
  mass: 91.224000
- symbol: Zr # 64
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 91.224000
- symbol: Zr # 65
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7717875000000000 ]
  mass: 91.224000
- symbol: Zr # 66
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7282125000000000 ]
  mass: 91.224000
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

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