Materials id 557473 / K5LiGe2O7 / P2_1/c (14)

Phonon band structure

../../_images/mp-557473-band.png

Phonon DOS

../../_images/mp-557473-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557473-tprops.png

POSCAR.yaml

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

lattice:
- [     6.2674967600000002,     0.0000000000000000,    -0.0035476000000000 ] # a
- [     0.0000000000000000,    15.9008662699999999,     0.0000000000000000 ] # b
- [    -3.5710623300000002,     0.0000000000000000,    10.0002311099999996 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.2478592200000000,  0.4321575700000000,  0.4173216900000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.7521407800000000,  0.9321575700000000,  0.0826783100000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.2609832500000000,  0.0577069500000000,  0.5785253600000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.2998359600000000,  0.8354716400000000,  0.0883347700000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.2609832500000000,  0.4422930500000000,  0.0785253600000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.2478592200000000,  0.0678424300000000,  0.9173216900000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.2998359600000000,  0.6645283600000000,  0.5883347700000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.7001640400000000,  0.3354716400000000,  0.4116652300000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.7390167500000000,  0.9422930500000000,  0.4214746400000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.7521407800000000,  0.5678424300000000,  0.5826783100000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.7838157200000000,  0.3449395800000000,  0.1094097300000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.7390167500000000,  0.5577069500000000,  0.9214746400000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.2161842800000000,  0.6550604200000000,  0.8905902700000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.7701539600000000,  0.3699177000000000,  0.7648596100000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.7701539600000000,  0.1300823000000000,  0.2648596100000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.2161842800000000,  0.8449395800000000,  0.3905902700000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.2298460400000000,  0.6300823000000000,  0.2351403900000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.7001640400000000,  0.1645283600000000,  0.9116652300000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.2298460400000000,  0.8699177000000000,  0.7351403900000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.7838157200000000,  0.1550604200000000,  0.6094097300000000 ]
  mass: 39.098300
- symbol: Li # 21
  coordinates: [  0.2961103700000000,  0.2794214700000000,  0.8952895300000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.7038896300000000,  0.7794214699999999,  0.6047104700000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.2961103700000000,  0.2205785300000000,  0.3952895300000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.7038896300000000,  0.7205785300000001,  0.1047104700000000 ]
  mass: 6.941000
- symbol: Ge # 25
  coordinates: [  0.2659520200000000,  0.0542157300000000,  0.2549952300000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.7340479800000000,  0.5542157300000000,  0.2450047700000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.7691993600000000,  0.7659093900000000,  0.8881063900000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.7340479800000000,  0.9457842700000000,  0.7450047700000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.2659520200000000,  0.4457842700000000,  0.7549952300000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.2308006400000000,  0.2340906100000000,  0.1118936100000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.2308006400000000,  0.2659093900000000,  0.6118936100000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.7691993600000000,  0.7340906100000000,  0.3881063900000000 ]
  mass: 72.640000
- symbol: O  # 33
  coordinates: [  0.0647895600000000,  0.9989035600000000,  0.3049443900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4500972000000000,  0.1128535500000000,  0.3885776100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7339723900000000,  0.7022975400000000,  0.7484412200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9655183600000000,  0.7193059500000000,  0.0317978900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5234442100000000,  0.7172612400000000,  0.4297274000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4765557900000000,  0.2827387600000000,  0.5702726000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2660276100000000,  0.2977024600000000,  0.2515587800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2660276100000000,  0.2022975400000000,  0.7515587800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0647895600000000,  0.5010964400000000,  0.8049443900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9352104400000000,  0.4989035600000000,  0.1950556100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0344816400000000,  0.2193059500000000,  0.4682021100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4765557900000000,  0.2172612400000000,  0.0702726000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9000771700000000,  0.6330950300000000,  0.3695320500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5499028000000000,  0.8871464500000000,  0.6114223900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5499028000000000,  0.6128535500000000,  0.1114223900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4500972000000000,  0.3871464500000000,  0.8885776100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5234442100000000,  0.7827387600000000,  0.9297274000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4141569100000000,  0.5076824000000000,  0.6750975400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4141569100000000,  0.9923176000000000,  0.1750975400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9352104400000000,  0.0010964400000000,  0.6950556100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0999228300000000,  0.3669049700000000,  0.6304679500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9655183600000000,  0.7806940500000000,  0.5317978900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5858430900000000,  0.0076824000000000,  0.8249024600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7339723900000000,  0.7977024600000000,  0.2484412200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9000771700000000,  0.8669049700000000,  0.8695320500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0999228300000000,  0.1330950300000000,  0.1304679500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0344816400000000,  0.2806940500000000,  0.9682021100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5858430900000000,  0.4923176000000000,  0.3249024600000000 ]
  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