Materials id 557880 / KPO3 / P2_1/c (14)

Phonon band structure

../../_images/mp-557880-band.png

Phonon DOS

../../_images/mp-557880-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557880-tprops.png

POSCAR.yaml

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

lattice:
- [     7.4189554800000002,     0.0000000000000000,     0.0024082400000000 ] # a
- [     0.0000000000000000,    12.0739801900000003,     0.0000000000000000 ] # b
- [    -5.0649049000000002,     0.0000000000000000,    10.8897164499999999 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.8033663200000000,  0.2446272000000000,  0.8998920600000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.2701837500000000,  0.4178890300000000,  0.1202176300000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.5747030800000000,  0.6418659600000000,  0.4203089300000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.2701837500000000,  0.0821109700000000,  0.6202176300000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.4252969200000000,  0.3581340400000000,  0.5796910700000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.5747030800000000,  0.8581340400000000,  0.9203089300000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.7298162500000001,  0.9178890300000000,  0.3797823700000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.1966336800000000,  0.7553728000000000,  0.1001079400000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.1966336800000000,  0.7446272000000000,  0.6001079400000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.7298162500000001,  0.5821109700000000,  0.8797823700000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.8033663200000000,  0.2553728000000000,  0.3998920600000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.4252969200000000,  0.1418659600000000,  0.0796910700000000 ]
  mass: 39.098300
- symbol: P  # 13
  coordinates: [  0.8899828800000000,  0.4446185400000000,  0.6648541500000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.2164911000000000,  0.5705795000000000,  0.8445955300000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.1100171200000000,  0.5553814600000000,  0.3351458500000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.7512717600000000,  0.6712252600000000,  0.1779833300000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.8899828800000000,  0.0553814600000000,  0.1648541500000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.1100171200000000,  0.9446185400000000,  0.8351458500000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.7835089000000000,  0.0705795000000000,  0.6554044700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.7835089000000000,  0.4294205000000000,  0.1554044700000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.2487282400000000,  0.1712252600000000,  0.3220166700000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.2164911000000000,  0.9294205000000000,  0.3445955300000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7512717600000000,  0.8287747400000000,  0.6779833300000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.2487282400000000,  0.3287747400000000,  0.8220166700000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.7839220500000000,  0.4261944600000000,  0.7452474800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3936114700000000,  0.2371051600000000,  0.2926645600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3466099500000000,  0.6597618500000000,  0.8329117200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1833045600000000,  0.2106051200000000,  0.4172770000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2292251100000000,  0.5492690900000000,  0.4708814000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6533900499999999,  0.3402381500000000,  0.1670882800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7707748900000000,  0.0492690900000000,  0.0291186000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3936114700000000,  0.2628948400000000,  0.7926645600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8166954400000001,  0.7106051200000000,  0.0827230000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6063885300000000,  0.7628948400000000,  0.7073354400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9416715400000000,  0.8491124300000000,  0.8092371900000001 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7707748900000000,  0.4507309100000000,  0.5291186000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1405441200000000,  0.9230203600000000,  0.4415894200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9416715400000000,  0.6508875700000000,  0.3092371900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0583284600000000,  0.3491124300000000,  0.6907628099999999 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2160779500000000,  0.5738055399999999,  0.2547525200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1833045600000000,  0.2893948800000000,  0.9172770000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7839220500000000,  0.0738055400000000,  0.2452474800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9694572000000000,  0.4456251500000000,  0.2903072000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3365331600000000,  0.0456661000000000,  0.3551676300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8594558799999999,  0.4230203600000000,  0.0584105800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0305428000000000,  0.9456251500000000,  0.2096928000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3365331600000000,  0.4543339000000000,  0.8551676300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0583284600000000,  0.1508875700000000,  0.1907628100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6634668400000000,  0.9543339000000000,  0.6448323700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8594558799999999,  0.0769796400000000,  0.5584105800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9694572000000000,  0.0543748500000000,  0.7903072000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0305428000000000,  0.5543748500000000,  0.7096928000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2292251100000000,  0.9507309100000000,  0.9708814000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6533900499999999,  0.1597618500000000,  0.6670882800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2160779500000000,  0.9261944600000001,  0.7547525200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6063885300000000,  0.7371051600000000,  0.2073354400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3466099500000000,  0.8402381500000000,  0.3329117200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1405441200000000,  0.5769796400000000,  0.9415894200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6634668400000000,  0.5456661000000000,  0.1448323700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8166954400000001,  0.7893948800000000,  0.5827230000000000 ]
  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

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