Materials id 23667 / RbP(HO2)2 / Fdd2 (43)

Phonon band structure

../../_images/mp-23667-band.png

Phonon DOS

../../_images/mp-23667-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23667-tprops.png

POSCAR.yaml

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

lattice:
- [    10.8157808400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.7365272500000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.2605344299999999 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.1992409800000000,  0.4370274500000000,  0.3825459600000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.8007590200000000,  0.0629725500000000,  0.8825459600000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.4492409800000000,  0.3129725500000000,  0.1325459600000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.5507590200000000,  0.1870274500000000,  0.6325459600000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.1992409800000000,  0.9370274500000000,  0.8825459600000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.8007590200000000,  0.5629725500000000,  0.3825459600000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.4492409800000000,  0.8129725500000000,  0.6325459600000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.5507590200000000,  0.6870274500000000,  0.1325459600000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.6992409800000000,  0.4370274500000000,  0.8825459600000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.3007590200000000,  0.0629725500000000,  0.3825459600000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.9492409800000000,  0.3129725500000000,  0.6325459600000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.0507590200000000,  0.1870274500000000,  0.1325459600000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.6992409800000000,  0.9370274500000000,  0.3825459600000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.3007590200000000,  0.5629725500000000,  0.8825459600000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.9492409800000000,  0.8129725500000000,  0.1325459600000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.0507590200000000,  0.6870274500000000,  0.6325459600000000 ]
  mass: 1.007940
- symbol: O  # 17
  coordinates: [  0.9749693500000000,  0.1155938300000000,  0.1302480600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5250306500000000,  0.3844061700000000,  0.1302480600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7249693500000000,  0.1344061700000000,  0.8802480600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2750306500000000,  0.3655938300000000,  0.3802480600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6157882500000000,  0.0251115200000000,  0.3863389400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8842117500000000,  0.4748884800000000,  0.3863389400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3657882500000000,  0.2248884800000000,  0.1363389400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6342117500000000,  0.2751115200000000,  0.6363389400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9749693500000000,  0.6155938300000000,  0.6302480600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5250306500000000,  0.8844061700000000,  0.6302480600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7249693500000000,  0.6344061700000000,  0.3802480600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2750306500000000,  0.8655938300000000,  0.8802480600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6157882500000000,  0.5251115200000001,  0.8863389400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8842117500000000,  0.9748884799999999,  0.8863389400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3657882500000000,  0.7248884799999999,  0.6363389400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6342117500000000,  0.7751115200000001,  0.1363389400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4749693500000000,  0.1155938300000000,  0.6302480600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0250306500000000,  0.3844061700000000,  0.6302480600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2249693500000000,  0.1344061700000000,  0.3802480600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7750306500000000,  0.3655938300000000,  0.8802480600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1157882500000000,  0.0251115200000000,  0.8863389400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3842117500000000,  0.4748884800000000,  0.8863389400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8657882500000000,  0.2248884800000000,  0.6363389400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1342117500000000,  0.2751115200000000,  0.1363389400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4749693500000000,  0.6155938300000000,  0.1302480600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0250306500000000,  0.8844061700000000,  0.1302480600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2249693500000000,  0.6344061700000000,  0.8802480600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7750306500000000,  0.8655938300000000,  0.3802480600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1157882500000000,  0.5251115200000001,  0.3863389400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3842117500000000,  0.9748884799999999,  0.3863389400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8657882500000000,  0.7248884799999999,  0.1363389400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1342117500000000,  0.7751115200000001,  0.6363389400000000 ]
  mass: 15.999400
- symbol: P  # 49
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2535193700000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0035193700000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7535193700000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5035193700000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7535193700000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5035193700000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2535193700000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0035193700000000 ]
  mass: 30.973762
- symbol: Rb # 57
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2616147200000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5116147200000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7616147200000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0116147200000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7616147200000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0116147200000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2616147200000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5116147200000000 ]
  mass: 85.467800
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