Materials id 560068 / Na3NO4 / Pbca (61)

Phonon band structure

../../_images/mp-560068-band.png

Phonon DOS

../../_images/mp-560068-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560068-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6216259399999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.6306331600000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0852296399999997 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.6159199400000001,  0.8521522800000000,  0.9592987100000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.2038861300000000,  0.3846663600000000,  0.2428044300000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3840800600000000,  0.3521522800000000,  0.5407012900000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2961138700000000,  0.6153336400000000,  0.7428044300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.2961138700000000,  0.8846663600000000,  0.2428044300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.5489736300000000,  0.3954576500000000,  0.8762861300000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.8840800599999999,  0.1478477200000000,  0.4592987100000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.4510263700000000,  0.6045423500000000,  0.1237138700000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.9510263700000000,  0.6045423500000000,  0.3762861300000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.2038861300000000,  0.1153336400000000,  0.7428044300000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7038861300000000,  0.1153336400000000,  0.7571955700000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.1159199400000000,  0.6478477200000000,  0.0407012900000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.6159199400000001,  0.6478477200000000,  0.4592987100000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.7961138700000000,  0.8846663600000000,  0.2571955700000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.9510263700000000,  0.8954576500000000,  0.8762861300000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.8840800599999999,  0.3521522800000000,  0.9592987100000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.1159199400000000,  0.8521522800000000,  0.5407012900000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.5489736300000000,  0.1045423500000000,  0.3762861300000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.0489736300000000,  0.3954576500000000,  0.6237138700000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.7961138700000000,  0.6153336400000000,  0.7571955700000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.7038861300000000,  0.3846663600000000,  0.2571955700000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.0489736300000000,  0.1045423500000000,  0.1237138700000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.4510263700000000,  0.8954576500000000,  0.6237138700000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.3840800600000000,  0.1478477200000000,  0.0407012900000000 ]
  mass: 22.989769
- symbol: N  # 25
  coordinates: [  0.7123900500000000,  0.1211093400000000,  0.0983788500000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.7876099500000000,  0.6211093400000000,  0.0983788500000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.7123900500000000,  0.3788906600000000,  0.5983788500000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.2123900500000000,  0.3788906600000000,  0.9016211500000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.7876099500000000,  0.8788906600000000,  0.5983788500000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.2876099500000000,  0.6211093400000000,  0.4016211500000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.2876099500000000,  0.8788906600000000,  0.9016211500000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.2123900500000000,  0.1211093400000000,  0.4016211500000000 ]
  mass: 14.006700
- symbol: O  # 33
  coordinates: [  0.6056128800000000,  0.0217147600000000,  0.1407138500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1986382800000000,  0.6582000099999999,  0.2799801200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8943871200000000,  0.9782852399999999,  0.6407138500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1907005100000000,  0.5689998900000000,  0.5098441000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1986382800000000,  0.8417999900000001,  0.7799801200000001 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3092994900000000,  0.4310001100000000,  0.0098441000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6370278800000000,  0.2615778500000000,  0.5459776800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1056128800000000,  0.4782852400000000,  0.8592861500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6986382799999999,  0.6582000099999999,  0.2200198800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3943871200000000,  0.5217147600000001,  0.3592861500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1370278800000000,  0.2615778500000000,  0.9540223200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8013617200000001,  0.3417999900000000,  0.7200198799999999 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3013617200000000,  0.3417999900000000,  0.7799801200000001 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1370278800000000,  0.2384221500000000,  0.4540223200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3943871200000000,  0.9782852399999999,  0.8592861500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8092994900000000,  0.0689998900000000,  0.9901559000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1907005100000000,  0.9310001100000000,  0.0098441000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3629721200000000,  0.7615778500000000,  0.9540223200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3629721200000000,  0.7384221500000000,  0.4540223200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8629721200000000,  0.7615778500000000,  0.5459776800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8013617200000001,  0.1582000100000000,  0.2200198800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6056128800000000,  0.4782852400000000,  0.6407138500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1056128800000000,  0.0217147600000000,  0.3592861500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8092994900000000,  0.4310001100000000,  0.4901559000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3013617200000000,  0.1582000100000000,  0.2799801200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8943871200000000,  0.5217147600000001,  0.1407138500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8629721200000000,  0.7384221500000000,  0.0459776800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6986382799999999,  0.8417999900000001,  0.7200198799999999 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6370278800000000,  0.2384221500000000,  0.0459776800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3092994900000000,  0.0689998900000000,  0.5098441000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6907005100000000,  0.5689998900000000,  0.9901559000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6907005100000000,  0.9310001100000000,  0.4901559000000000 ]
  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

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