Materials id 14428 / KNa4GaO4 / Pbca (61)

Phonon band structure

../../_images/mp-14428-band.png

Phonon DOS

../../_images/mp-14428-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14428-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9656899399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    18.7335257900000016,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.5175715800000003 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
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- symbol: O  # 3
  coordinates: [  0.2093012700000000,  0.7096169600000000,  0.6295032699999999 ]
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- symbol: O  # 4
  coordinates: [  0.7093012700000000,  0.7903830400000000,  0.3704967300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7093012700000000,  0.7096169600000000,  0.8704967300000001 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2093012700000000,  0.7903830400000000,  0.1295032700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7906987300000000,  0.2903830400000000,  0.3704967300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2906987300000000,  0.2096169600000000,  0.6295032699999999 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7017437500000000,  0.8637458600000000,  0.6328803200000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2017437500000000,  0.6362541400000000,  0.3671196800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2017437500000000,  0.8637458600000000,  0.8671196799999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7017437500000000,  0.6362541400000000,  0.1328803200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2982562500000000,  0.1362541400000000,  0.3671196800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7982562500000000,  0.3637458600000000,  0.6328803200000001 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3873870000000000,  0.3740647700000000,  0.4642643900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8873870000000000,  0.1259352300000000,  0.5357356100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1126130000000000,  0.6259352300000000,  0.9642643900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6126130000000000,  0.8740647700000000,  0.0357356100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6126130000000000,  0.6259352300000000,  0.5357356100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1126130000000000,  0.8740647700000000,  0.4642643900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7982562500000000,  0.1362541400000000,  0.1328803200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8873870000000000,  0.3740647700000000,  0.0357356100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3873870000000000,  0.1259352300000000,  0.9642643900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3351838200000000,  0.0493816000000000,  0.6138256200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8351838200000000,  0.4506184000000000,  0.3861743800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1648161800000000,  0.9506184000000000,  0.1138256200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6648161800000000,  0.5493816000000000,  0.8861743800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6648161800000000,  0.9506184000000000,  0.3861743800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1648161800000000,  0.5493816000000000,  0.6138256200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8351838200000000,  0.0493816000000000,  0.8861743800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3351838200000000,  0.4506184000000000,  0.1138256200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2982562500000000,  0.3637458600000000,  0.8671196799999999 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.4362299500000000,  0.2524769200000000,  0.9282518900000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.9362299500000000,  0.2475230800000000,  0.0717481100000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.0637700500000000,  0.7475230800000000,  0.4282518900000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.5637700500000000,  0.7524769200000000,  0.5717481100000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.5637700500000000,  0.7475230800000000,  0.0717481100000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.0637700500000000,  0.7524769200000000,  0.9282518900000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.9362299500000000,  0.2524769200000000,  0.5717481100000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.4362299500000000,  0.2475230800000000,  0.4282518900000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.4229130700000000,  0.3221350300000000,  0.6759649400000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.5770869300000000,  0.8221350300000000,  0.8240350600000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.0770869300000000,  0.6778649700000000,  0.1759649400000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.0770869300000000,  0.8221350300000000,  0.6759649400000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.5770869300000000,  0.6778649700000000,  0.3240350600000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.4229130700000000,  0.1778649700000000,  0.1759649400000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.9229130700000000,  0.3221350300000000,  0.8240350600000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.6091103000000000,  0.3542801600000000,  0.1951990200000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.1091103000000000,  0.1457198400000000,  0.8048009800000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.8908897000000000,  0.6457198400000000,  0.6951990200000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.3908897000000000,  0.6457198400000000,  0.8048009800000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.8908897000000000,  0.8542801600000000,  0.1951990200000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.1091103000000000,  0.3542801600000000,  0.3048009800000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.6091103000000000,  0.1457198400000000,  0.6951990200000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.9042987600000000,  0.5669352200000000,  0.4441184300000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.4042987600000000,  0.9330647800000000,  0.5558815700000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.5957012400000000,  0.4330647800000000,  0.9441184300000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0957012400000000,  0.0669352200000000,  0.0558815700000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.0957012400000000,  0.4330647800000000,  0.5558815700000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.5957012400000000,  0.0669352200000000,  0.4441184300000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.4042987600000000,  0.5669352200000000,  0.0558815700000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.9042987600000000,  0.9330647800000000,  0.9441184300000000 ]
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- symbol: Na # 63
  coordinates: [  0.9229130700000000,  0.1778649700000000,  0.3240350600000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.3908897000000000,  0.8542801600000000,  0.3048009800000000 ]
  mass: 22.989769
- symbol: K  # 65
  coordinates: [  0.4088173000000000,  0.5029674300000000,  0.3438232000000000 ]
  mass: 39.098300
- symbol: K  # 66
  coordinates: [  0.9088173000000001,  0.9970325700000000,  0.6561768000000000 ]
  mass: 39.098300
- symbol: K  # 67
  coordinates: [  0.0911827000000000,  0.4970325700000000,  0.8438232000000000 ]
  mass: 39.098300
- symbol: K  # 68
  coordinates: [  0.5911826999999999,  0.0029674300000000,  0.1561768000000000 ]
  mass: 39.098300
- symbol: K  # 69
  coordinates: [  0.5911826999999999,  0.4970325700000000,  0.6561768000000000 ]
  mass: 39.098300
- symbol: K  # 70
  coordinates: [  0.0911827000000000,  0.0029674300000000,  0.3438232000000000 ]
  mass: 39.098300
- symbol: K  # 71
  coordinates: [  0.9088173000000001,  0.5029674300000000,  0.1561768000000000 ]
  mass: 39.098300
- symbol: K  # 72
  coordinates: [  0.4088173000000000,  0.9970325700000000,  0.8438232000000000 ]
  mass: 39.098300
- symbol: Ga # 73
  coordinates: [  0.7002175200000000,  0.3716462900000000,  0.4627738200000000 ]
  mass: 69.723000
- symbol: Ga # 74
  coordinates: [  0.2002175200000000,  0.1283537100000000,  0.5372261800000000 ]
  mass: 69.723000
- symbol: Ga # 75
  coordinates: [  0.7997824800000000,  0.6283537100000000,  0.9627738200000000 ]
  mass: 69.723000
- symbol: Ga # 76
  coordinates: [  0.2997824800000000,  0.8716462900000000,  0.0372261800000000 ]
  mass: 69.723000
- symbol: Ga # 77
  coordinates: [  0.2997824800000000,  0.6283537100000000,  0.5372261800000000 ]
  mass: 69.723000
- symbol: Ga # 78
  coordinates: [  0.7997824800000000,  0.8716462900000000,  0.4627738200000000 ]
  mass: 69.723000
- symbol: Ga # 79
  coordinates: [  0.2002175200000000,  0.3716462900000000,  0.0372261800000000 ]
  mass: 69.723000
- symbol: Ga # 80
  coordinates: [  0.7002175200000000,  0.1283537100000000,  0.9627738200000000 ]
  mass: 69.723000
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