Materials id 572543 / CsPr(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-572543-band.png

Phonon DOS

../../_images/mp-572543-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-572543-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5447243400000001,     0.0000000000000000,    -0.0163545800000000 ] # a
- [     0.0000000000000000,     9.1138918100000001,     0.0000000000000000 ] # b
- [    -7.3433304799999997,     0.0000000000000000,    10.7845709900000006 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.7692785400000000,  0.4336990900000000,  0.4593849300000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.2307214600000000,  0.9336990900000000,  0.0406150700000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.2307214600000000,  0.5663009100000000,  0.5406150700000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.7692785400000000,  0.0663009100000000,  0.9593849300000000 ]
  mass: 132.905452
- symbol: Pr # 5
  coordinates: [  0.3158071500000000,  0.2739084300000000,  0.8169750400000000 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.6841928500000000,  0.7739084300000000,  0.6830249600000000 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.3158071500000000,  0.2260915700000000,  0.3169750400000000 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.6841928500000000,  0.7260915700000000,  0.1830249600000000 ]
  mass: 140.907650
- symbol: P  # 9
  coordinates: [  0.8002680100000000,  0.6020562600000000,  0.9755286200000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.0309567500000000,  0.9702026100000000,  0.2825524300000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.0309567500000000,  0.5297973900000000,  0.7825524300000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.6143921600000000,  0.4056584600000000,  0.7587107400000001 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.6756007800000000,  0.3256516000000000,  0.1368894500000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3856078400000000,  0.9056584600000001,  0.7412892599999999 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.6756007800000000,  0.1743484000000000,  0.6368894500000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.9690432500000000,  0.0297973900000000,  0.7174475700000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.3856078400000000,  0.5943415399999999,  0.2412892600000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.3243992200000000,  0.6743484000000000,  0.8631105500000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6143921600000000,  0.0943415400000000,  0.2587107400000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.8002680100000000,  0.8979437400000000,  0.4755286200000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.9690432500000000,  0.4702026100000000,  0.2174475700000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.1997319900000000,  0.1020562600000000,  0.5244713800000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.1997319900000000,  0.3979437400000000,  0.0244713800000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.3243992200000000,  0.8256516000000000,  0.3631105500000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.9561755400000000,  0.5391022600000001,  0.0975944000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4846238300000000,  0.3211224800000000,  0.7458227300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3676124900000000,  0.9644433500000000,  0.3289529200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8411550500000000,  0.1587057300000000,  0.6568704100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0438244600000000,  0.4608977400000000,  0.9024056000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5773229000000000,  0.9638148700000000,  0.1767537600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8411550500000000,  0.3412942700000000,  0.1568704100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7344165800000000,  0.4483674300000000,  0.9016638700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6992593300000000,  0.6563651600000000,  0.0139306900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6323875100000000,  0.4644433500000000,  0.1710470800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1617051400000000,  0.2046169900000000,  0.5931510100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9260575300000000,  0.9190285800000000,  0.7781878100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4846238300000000,  0.1788775200000000,  0.2458227300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7232079500000000,  0.2936069100000000,  0.7450939700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9260575300000000,  0.5809714200000000,  0.2781878100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2655834200000000,  0.5516325700000000,  0.0983361300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8382948600000000,  0.7953830100000000,  0.4068489900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5773229000000000,  0.5361851300000000,  0.6767537600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8382948600000000,  0.7046169900000000,  0.9068489900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5153761700000000,  0.6788775200000000,  0.2541772700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3007406700000000,  0.3436348400000000,  0.9860693100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7344165800000000,  0.0516325700000000,  0.4016638700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6323875100000000,  0.0355566500000000,  0.6710470800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2767920500000000,  0.7063930899999999,  0.2549060300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2655834200000000,  0.9483674300000000,  0.5983361300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3676124900000000,  0.5355566500000000,  0.8289529200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3007406700000000,  0.1563651600000000,  0.4860693100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5153761700000000,  0.8211224800000000,  0.7541772700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1244253400000000,  0.4018441500000000,  0.2967789100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8755746599999999,  0.5981558500000000,  0.7032210900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8755746599999999,  0.9018441500000000,  0.2032210900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4280144200000000,  0.7438702699999999,  0.9876685300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4226771000000000,  0.0361851300000000,  0.8232462400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0438244600000000,  0.0391022600000000,  0.4024056000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1588449500000000,  0.8412942700000000,  0.3431295900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1617051400000000,  0.2953830100000000,  0.0931510100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0739424700000000,  0.0809714200000000,  0.2218121900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1244253400000000,  0.0981558500000000,  0.7967789100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6992593300000000,  0.8436348400000000,  0.5139306900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4280144200000000,  0.7561297300000001,  0.4876685300000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.1588449500000000,  0.6587057300000000,  0.8431295900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5719855800000000,  0.2438702700000000,  0.5123314700000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.7232079500000000,  0.2063930900000000,  0.2450939700000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0739424700000000,  0.4190285800000000,  0.7218121900000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.5719855800000000,  0.2561297300000000,  0.0123314700000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.4226771000000000,  0.4638148700000000,  0.3232462400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2767920500000000,  0.7936069100000001,  0.7549060300000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.9561755400000000,  0.9608977399999999,  0.5975944000000000 ]
  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

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