Materials id 14383 / KGePO5 / Pna2_1 (33)

Phonon band structure

../../_images/mp-14383-band.png

Phonon DOS

../../_images/mp-14383-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14383-tprops.png

POSCAR.yaml

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

lattice:
- [    12.6816392800000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.3370019600000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.0930739700000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2427099700000000,  0.9600467100000000,  0.8885657100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7572900299999999,  0.0399532900000000,  0.3885657100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7427099700000001,  0.5399532900000000,  0.8885657100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2572900300000000,  0.4600467100000000,  0.3885657100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2457730200000000,  0.0404876900000000,  0.1229491700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7542269800000000,  0.9595123100000000,  0.6229491700000001 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7457730200000000,  0.4595123100000000,  0.1229491700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2542269800000000,  0.5404876900000000,  0.6229491700000001 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3905820500000000,  0.1958115800000000,  0.9720452300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6094179500000000,  0.8041884200000000,  0.4720452300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8905820500000000,  0.3041884200000000,  0.9720452300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1094179500000000,  0.6958115800000000,  0.4720452300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3915944900000000,  0.8113553700000000,  0.0332097500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6084055100000000,  0.1886446300000000,  0.5332097500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8915944900000000,  0.6886446300000000,  0.0332097500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9011941200000000,  0.6876655600000000,  0.7281960900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1084055100000000,  0.3113553700000000,  0.5332097500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7236348700000000,  0.5325102200000000,  0.6359623599999999 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7763651300000000,  0.0325102200000000,  0.1359623600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2236348700000000,  0.9674897800000000,  0.6359623599999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2690817400000000,  0.5464138300000000,  0.8781993900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7309182600000000,  0.4535861700000000,  0.3781993900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7690817400000000,  0.9535861700000000,  0.8781993900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2309182600000000,  0.0464138300000000,  0.3781993900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4859320200000000,  0.4832501500000000,  0.1314597900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5140679800000000,  0.5167498500000000,  0.6314597900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9859320200000000,  0.0167498500000000,  0.1314597900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0140679800000000,  0.9832501500000000,  0.6314597900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5179292900000000,  0.4753210300000000,  0.3752022300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4820707100000000,  0.5246789700000000,  0.8752022300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0179292900000000,  0.0246789700000000,  0.3752022300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9820707100000000,  0.9753210300000000,  0.8752022300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4047429400000000,  0.1931277000000000,  0.2748650800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5952570600000000,  0.8068723000000000,  0.7748650800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9047429400000000,  0.3068723000000000,  0.2748650800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0952570600000000,  0.6931277000000000,  0.7748650800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5988058800000000,  0.1876655600000000,  0.2281960900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4011941200000000,  0.8123344400000000,  0.7281960900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0988058800000000,  0.3123344400000000,  0.2281960900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2763651300000000,  0.4674897800000000,  0.1359623600000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.9973010900000000,  0.8331772700000000,  0.7509503800000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.5026989100000000,  0.3331772700000000,  0.2509503800000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.4973010900000000,  0.6668227300000000,  0.7509503800000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.0026989100000000,  0.1668227300000000,  0.2509503800000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.1795628900000000,  0.5034772400000000,  0.5034810700000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.8204371100000000,  0.4965227600000000,  0.0034810700000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.6795628900000000,  0.9965227600000000,  0.5034810700000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.3204371100000000,  0.0034772400000000,  0.0034810700000000 ]
  mass: 30.973762
- symbol: K  # 49
  coordinates: [  0.3911813400000000,  0.1893452600000000,  0.5662260200000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.6191777600000000,  0.2216329900000000,  0.8125310500000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.8808222400000000,  0.7216329900000000,  0.3125310500000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.1191777600000000,  0.2783670100000000,  0.8125310500000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.3808222400000000,  0.7783670100000000,  0.3125310500000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.1088186600000000,  0.6893452600000000,  0.0662260200000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.8911813400000000,  0.3106547400000000,  0.5662260200000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.6088186600000000,  0.8106547400000000,  0.0662260200000000 ]
  mass: 39.098300
- symbol: Ge # 57
  coordinates: [  0.2508510100000000,  0.7538758100000000,  0.7527617300000000 ]
  mass: 72.640000
- symbol: Ge # 58
  coordinates: [  0.7491489900000000,  0.2461241900000000,  0.2527617300000000 ]
  mass: 72.640000
- symbol: Ge # 59
  coordinates: [  0.7508510100000000,  0.7461241900000000,  0.7527617300000000 ]
  mass: 72.640000
- symbol: Ge # 60
  coordinates: [  0.2491489900000000,  0.2538758100000000,  0.2527617300000000 ]
  mass: 72.640000
- symbol: Ge # 61
  coordinates: [  0.1297868000000000,  0.9975878300000000,  0.5013849700000000 ]
  mass: 72.640000
- symbol: Ge # 62
  coordinates: [  0.8702132000000000,  0.0024121700000000,  0.0013849700000000 ]
  mass: 72.640000
- symbol: Ge # 63
  coordinates: [  0.6297868000000000,  0.5024121700000000,  0.5013849700000000 ]
  mass: 72.640000
- symbol: Ge # 64
  coordinates: [  0.3702132000000000,  0.4975878300000000,  0.0013849700000000 ]
  mass: 72.640000
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