Materials id 558483 / K4LiIO6 / Pbca (61)

Phonon band structure

../../_images/mp-558483-band.png

Phonon DOS

../../_images/mp-558483-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558483-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0385729000000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.3013774500000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.3183247399999996 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.8818744300000000,  0.9076002600000000,  0.1903364200000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.8818744300000000,  0.5923997400000000,  0.6903364200000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0630672700000000,  0.0576193600000000,  0.3907889700000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.9369327300000000,  0.5576193600000000,  0.1092110300000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.7933211100000001,  0.3105785900000000,  0.8105854600000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.8348782400000000,  0.4782283400000000,  0.4369730100000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.0630672700000000,  0.4423806400000000,  0.8907889700000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.5630672700000000,  0.4423806400000000,  0.6092110300000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.4369327300000000,  0.5576193600000000,  0.3907889700000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.3818744300000000,  0.5923997400000000,  0.8096635800000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.1651217600000000,  0.5217716600000000,  0.5630269900000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.2933211100000000,  0.3105785900000000,  0.6894145400000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.2066788900000000,  0.6894214100000000,  0.1894145400000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.2066788900000000,  0.8105785900000000,  0.6894145400000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.4369327300000000,  0.9423806400000000,  0.8907889700000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.1651217600000000,  0.9782283400000000,  0.0630269900000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.7066788899999999,  0.8105785900000000,  0.8105854600000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.5630672700000000,  0.0576193600000000,  0.1092110300000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.6181255700000000,  0.0923997400000000,  0.6903364200000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.3348782400000000,  0.0217716600000000,  0.5630269900000000 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.7066788899999999,  0.6894214100000000,  0.3105854600000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.7933211100000001,  0.1894214100000000,  0.3105854600000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.6651217600000000,  0.5217716600000000,  0.9369730100000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.1181255700000000,  0.0923997400000000,  0.8096635800000000 ]
  mass: 39.098300
- symbol: K  # 25
  coordinates: [  0.6181255700000000,  0.4076002600000000,  0.1903364200000000 ]
  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.9369327300000000,  0.9423806400000000,  0.6092110300000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.3348782400000000,  0.4782283400000000,  0.0630269900000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.2933211100000000,  0.1894214100000000,  0.1894145400000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.1181255700000000,  0.4076002600000000,  0.3096635800000000 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.3818744300000000,  0.9076002600000000,  0.3096635800000000 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.8348782400000000,  0.0217716600000000,  0.9369730100000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.6651217600000000,  0.9782283400000000,  0.4369730100000000 ]
  mass: 39.098300
- symbol: Li # 33
  coordinates: [  0.8015042800000000,  0.7518754800000000,  0.0096077900000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.1984957200000000,  0.2481245200000000,  0.9903922100000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.1984957200000000,  0.2518754800000000,  0.4903922100000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.8015042800000000,  0.7481245200000000,  0.5096077900000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.6984957200000000,  0.2518754800000000,  0.0096077900000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.3015042800000000,  0.7518754800000000,  0.4903922100000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.6984957200000000,  0.2481245200000000,  0.5096077900000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.3015042800000000,  0.7481245200000000,  0.9903922100000000 ]
  mass: 6.941000
- symbol: I  # 41
  coordinates: [  0.5461589200000000,  0.7550690500000000,  0.1015884500000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.0461589200000000,  0.7449309500000000,  0.8984115499999999 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.4538410800000000,  0.2449309500000000,  0.8984115499999999 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.5461589200000000,  0.7449309500000000,  0.6015884500000001 ]
  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.9538410800000000,  0.2449309500000000,  0.6015884500000001 ]
  mass: 126.904470
- symbol: I  # 46
  coordinates: [  0.0461589200000000,  0.7550690500000000,  0.3984115500000000 ]
  mass: 126.904470
- symbol: I  # 47
  coordinates: [  0.9538410800000000,  0.2550690500000000,  0.1015884500000000 ]
  mass: 126.904470
- symbol: I  # 48
  coordinates: [  0.4538410800000000,  0.2550690500000000,  0.3984115500000000 ]
  mass: 126.904470
- symbol: O  # 49
  coordinates: [  0.6130396100000000,  0.1505254100000000,  0.9054510700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7974256700000000,  0.1584103500000000,  0.1044755700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5286774200000000,  0.1680596300000000,  0.5089991600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0286774200000000,  0.3319403700000000,  0.4910008400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6411062700000000,  0.6476870400000000,  0.5065819100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4713225800000000,  0.6680596300000000,  0.9910008400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9713225800000000,  0.8319403700000000,  0.0089991600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7025743300000000,  0.8415896500000000,  0.6044755700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8869603900000000,  0.8494745900000000,  0.4054510700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1130396100000000,  0.3494745900000000,  0.0945489300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3902152300000000,  0.3548514700000000,  0.2942598000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3588937300000000,  0.3523129600000000,  0.4934180900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2025743300000000,  0.6584103500000000,  0.3955244300000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5321272100000000,  0.3503973100000000,  0.8044804100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2974256700000000,  0.1584103500000000,  0.3955244300000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6097847700000000,  0.6451485300000001,  0.7057402000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7025743300000000,  0.6584103500000000,  0.1044755700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.8588937300000000,  0.3523129600000000,  0.0065819100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6097847700000000,  0.8548514699999999,  0.2057402000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6130396100000000,  0.3494745900000000,  0.4054510700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3869603900000000,  0.6505254100000000,  0.5945489300000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.4713225800000000,  0.8319403700000000,  0.4910008400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1097847700000000,  0.8548514699999999,  0.2942598000000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.7974256700000000,  0.3415896500000000,  0.6044755700000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.9678727900000000,  0.8503973100000000,  0.8044804100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8902152300000000,  0.3548514700000000,  0.2057402000000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.9678727900000000,  0.6496026900000000,  0.3044804100000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.8869603900000000,  0.6505254100000000,  0.9054510700000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.1411062700000000,  0.8523129600000000,  0.4934180900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.8902152300000000,  0.1451485300000000,  0.7057402000000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.2974256700000000,  0.3415896500000000,  0.8955244300000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.0286774200000000,  0.1680596300000000,  0.9910008400000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.1097847700000000,  0.6451485300000001,  0.7942598000000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.5321272100000000,  0.1496026900000000,  0.3044804100000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.4678727900000000,  0.8503973100000000,  0.6955195900000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.0321272100000000,  0.1496026900000000,  0.1955195900000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.3869603900000000,  0.8494745900000000,  0.0945489300000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.9713225800000000,  0.6680596300000000,  0.5089991600000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.0321272100000000,  0.3503973100000000,  0.6955195900000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.4678727900000000,  0.6496026900000000,  0.1955195900000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.5286774200000000,  0.3319403700000000,  0.0089991600000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.2025743300000000,  0.8415896500000000,  0.8955244300000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.1411062700000000,  0.6476870400000000,  0.9934180900000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.8588937300000000,  0.1476870400000000,  0.5065819100000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.3588937300000000,  0.1476870400000000,  0.9934180900000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.1130396100000000,  0.1505254100000000,  0.5945489300000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.3902152300000000,  0.1451485300000000,  0.7942598000000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.6411062700000000,  0.8523129600000000,  0.0065819100000000 ]
  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.

license