Materials id 6361 / NaSr3NbO6 / R-3c (167)

Phonon band structure

../../_images/mp-6361-band.png

Phonon DOS

../../_images/mp-6361-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6361-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7496409600000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8748204800000003,     8.4434367600000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5862505900000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4885585700000000,  0.8481272600000000,  0.5665654300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3595687000000000,  0.5114414300000000,  0.5665654300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1518727400000000,  0.6404313000000000,  0.5665654300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1814606000000000,  0.1552252300000000,  0.6001012300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9737646300000000,  0.8185394000000000,  0.6001012300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8447747700000000,  0.0262353700000000,  0.6001012300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5114414300000000,  0.1518727400000000,  0.4334345700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6404313000000000,  0.4885585700000000,  0.4334345700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8481272600000000,  0.3595687000000000,  0.4334345700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8185394000000000,  0.8447747700000000,  0.3998987700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1552252300000000,  0.9737646300000000,  0.3998987700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0262353700000000,  0.1814606000000000,  0.3998987700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1552252300000000,  0.1814606000000000,  0.8998987700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0262353700000000,  0.8447747700000000,  0.8998987700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8185394000000000,  0.9737646300000000,  0.8998987700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8481272600000000,  0.4885585700000000,  0.9334345700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6404313000000000,  0.1518727400000000,  0.9334345700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5114414300000000,  0.3595687000000000,  0.9334345700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1781081000000000,  0.4852060700000000,  0.7667678999999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3070979700000000,  0.8218919000000000,  0.7667678999999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5147939300000000,  0.6929020299999999,  0.7667678999999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4852060700000000,  0.1781081000000000,  0.7332321000000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8218919000000000,  0.3070979700000000,  0.7332321000000001 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6929020299999999,  0.5147939300000000,  0.7332321000000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8218919000000000,  0.5147939300000000,  0.2332321000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6929020299999999,  0.1781081000000000,  0.2332321000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4852060700000000,  0.3070979700000000,  0.2332321000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5147939300000000,  0.8218919000000000,  0.2667679000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3070979700000000,  0.4852060700000000,  0.2667679000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1781081000000000,  0.6929020299999999,  0.2667679000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8447747700000000,  0.8185394000000000,  0.1001012300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9737646300000000,  0.1552252300000000,  0.1001012300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1814606000000000,  0.0262353700000000,  0.1001012300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1518727400000000,  0.5114414300000000,  0.0665654300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4885585700000000,  0.6404313000000000,  0.0665654300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3595687000000000,  0.8481272600000000,  0.0665654300000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Sr # 43
  coordinates: [  0.6859721900000000,  0.0193055200000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.3333333300000000,  0.3140278100000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.9806944800000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.3140278100000000,  0.9806944800000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.6666666700000000,  0.6859721900000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.0193055200000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.3526388600000000,  0.3526388600000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.0000000000000000,  0.6473611400000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.6473611400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.9806944800000000,  0.3140278100000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.3333333300000000,  0.0193055200000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.6859721900000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.0193055200000000,  0.6859721900000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.6666666700000000,  0.9806944800000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.3140278100000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.6473611400000000,  0.6473611400000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.0000000000000000,  0.3526388600000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.3526388600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Nb # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 92.906380
- symbol: Nb # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 92.906380
- symbol: Nb # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 92.906380
- symbol: Nb # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 92.906380
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