Materials id 13755 / BaNa(PO3)3 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-13755-band.png

Phonon DOS

../../_images/mp-13755-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13755-tprops.png

POSCAR.yaml

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

lattice:
- [     5.8015708200000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.0991114700000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.3289736399999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9911841000000000,  0.9409203300000000,  0.9269661800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4911841000000000,  0.5590796700000000,  0.0730338200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0088159000000000,  0.4409203300000000,  0.5730338200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5088159000000000,  0.0590796700000000,  0.4269661800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3312609600000000,  0.8752579400000000,  0.8031153700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8312609600000000,  0.6247420600000000,  0.1968846300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6687390400000000,  0.3752579400000000,  0.6968846300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1687390400000000,  0.1247420600000000,  0.3031153700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6847897900000000,  0.6946164100000000,  0.6257855900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1847897900000000,  0.8053835900000000,  0.3742144100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3152102100000000,  0.1946164100000000,  0.8742144100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8152102100000000,  0.3053835900000000,  0.1257855900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1233818200000000,  0.6973665100000001,  0.6143080000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6233818200000000,  0.8026334899999999,  0.3856920000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8766181800000000,  0.1973665100000000,  0.8856920000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3766181800000000,  0.3026334900000000,  0.1143080000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3405613500000000,  0.5598845200000000,  0.8204928100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8405613500000000,  0.9401154800000000,  0.1795071900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6594386500000000,  0.0598845200000000,  0.6795071900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1594386500000000,  0.4401154800000000,  0.3204928100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3926755900000000,  0.2770948600000000,  0.4194694700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8926755900000000,  0.2229051400000000,  0.5805305300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6073244100000000,  0.7770948600000001,  0.0805305300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1073244100000000,  0.7229051399999999,  0.9194694700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5855203600000000,  0.1788619600000000,  0.2587286000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0855203600000000,  0.3211380400000000,  0.7412714000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4144796400000000,  0.6788619600000000,  0.2412714000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9144796400000000,  0.8211380400000000,  0.7587286000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5823242900000000,  0.4019573200000000,  0.2758955300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0823242900000000,  0.0980426800000000,  0.7241044700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4176757100000000,  0.9019573200000000,  0.2241044700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9176757100000000,  0.5980426800000000,  0.7758955300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4851405400000000,  0.4970088900000000,  0.4530588500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9851405400000000,  0.0029911100000000,  0.5469411500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5148594600000000,  0.9970088900000000,  0.0469411500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0148594600000000,  0.5029911100000000,  0.9530588500000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.3986656700000000,  0.5244678500000000,  0.6360078300000001 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.8986656700000000,  0.9755321500000000,  0.3639921700000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6013343300000000,  0.0244678500000000,  0.8639921699999999 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.1013343300000000,  0.4755321500000000,  0.1360078300000000 ]
  mass: 22.989769
- symbol: P  # 41
  coordinates: [  0.1031385400000000,  0.8502891100000000,  0.8549272700000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.6031385400000000,  0.6497108900000000,  0.1450727300000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.8968614600000000,  0.3502891100000000,  0.6450727300000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.3968614600000000,  0.1497108900000000,  0.3549272700000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.9105403600000000,  0.7016493100000000,  0.6844693900000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.4105403600000000,  0.7983506900000000,  0.3155306100000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.0894596400000000,  0.2016493100000000,  0.8155306100000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.5894596400000000,  0.2983506900000000,  0.1844693900000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.1127949300000000,  0.5883582200000000,  0.8710439500000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.6127949300000000,  0.9116417800000000,  0.1289560500000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.8872050700000000,  0.0883582200000000,  0.6289560500000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.3872050700000000,  0.4116417800000000,  0.3710439500000000 ]
  mass: 30.973762
- symbol: Ba # 53
  coordinates: [  0.4029174600000000,  0.8924279700000000,  0.5812724400000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.9029174599999999,  0.6075720300000000,  0.4187275600000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5970825400000001,  0.3924279700000000,  0.9187275600000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0970825400000000,  0.1075720300000000,  0.0812724400000000 ]
  mass: 137.327000
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

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