Materials id 6565 / Li3Sc2(PO4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-6565-band.png

Phonon DOS

../../_images/mp-6565-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6565-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8686068700000007,    -0.0000000100000000,     0.0126269200000000 ] # a
- [     0.0000000000000000,     8.8042600499999999,    -0.0000000900000000 ] # b
- [    -8.8562079100000002,    -0.0000001100000000,    12.2431532300000008 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.1803539600000000,  0.2052081900000000,  0.7570398100000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.8196461400000000,  0.7052082900000000,  0.7429602199999999 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.8196460400000000,  0.7947918100000000,  0.2429601900000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1803538600000000,  0.2947917100000000,  0.2570397800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.8773856600000000,  0.0818428800000000,  0.8005663400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.1226143100000000,  0.5818428600000000,  0.6994336500000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.1226143400000000,  0.9181571200000000,  0.1994336600000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.8773856900000000,  0.4181571400000000,  0.3005663500000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.4684852500000000,  0.2314872700000000,  0.6791254200000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.5315147500000000,  0.7314872700000000,  0.8208745800000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.5315147500000000,  0.7685127300000000,  0.3208745800000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.4684852500000000,  0.2685127300000000,  0.1791254200000000 ]
  mass: 6.941000
- symbol: O  # 13
  coordinates: [  0.8352204900000000,  0.2233595900000000,  0.6919008700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1647795100000000,  0.7233595900000001,  0.8080991300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1647795100000000,  0.7766404099999999,  0.3080991300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8352204900000000,  0.2766404100000000,  0.1919008700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4648452900000000,  0.2441820700000000,  0.8100069500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5351547100000000,  0.7441820800000000,  0.6899930500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5351547100000000,  0.7558179300000000,  0.1899930500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4648452900000000,  0.2558179200000000,  0.3100069500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0490574000000000,  0.3741510300000000,  0.9431541600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9509426100000000,  0.8741510400000000,  0.5568458400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9509426000000000,  0.6258489699999999,  0.0568458400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0490573900000000,  0.1258489600000000,  0.4431541600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2366434400000000,  0.3374770200000000,  0.5715177400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7633565600000000,  0.8374770200000000,  0.9284822600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7633565600000000,  0.6625229800000000,  0.4284822600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2366434400000000,  0.1625229800000000,  0.0715177400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0221894200000000,  0.1961743900000000,  0.5971263900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9778106000000000,  0.6961743900000000,  0.9028736200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9778105800000000,  0.8038256100000000,  0.4028736100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0221894000000000,  0.3038256100000000,  0.0971263800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8868653500000000,  0.1366528300000000,  0.9292457300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1131346500000000,  0.6366528299999999,  0.5707542600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1131346500000000,  0.8633471700000001,  0.0707542700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8868653500000000,  0.3633471700000000,  0.4292457400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6836585500000000,  0.4060744600000000,  0.5341875500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3163414500000000,  0.9060744400000000,  0.9658124400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3163414500000000,  0.5939255400000000,  0.4658124500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6836585500000000,  0.0939255600000000,  0.0341875600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6155400900000000,  0.4380060900000000,  0.9630178300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3844599000000000,  0.9380060800000000,  0.5369821600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3844599100000000,  0.5619939100000000,  0.0369821700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6155401000000000,  0.0619939200000000,  0.4630178400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0963779600000000,  0.0093944800000000,  0.7771570700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9036220300000000,  0.5093945000000000,  0.7228429300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9036220400000000,  0.9906055200000000,  0.2228429300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0963779700000000,  0.4906055000000000,  0.2771570700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5746935800000000,  0.0295939900000000,  0.7313000200000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4253064000000000,  0.5295939800000000,  0.7686999799999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4253064200000000,  0.9704060100000000,  0.2686999800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5746936000000000,  0.4704060200000000,  0.2313000200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2618096200000000,  0.3998440100000000,  0.8352462500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7381903700000000,  0.8998440400000000,  0.6647537400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7381903800000000,  0.6001559900000000,  0.1647537500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2618096300000000,  0.1001559600000000,  0.3352462600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5938346700000000,  0.4055610000000000,  0.6655181500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4061653200000000,  0.9055610100000000,  0.8344818500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4061653300000000,  0.5944390000000001,  0.3344818500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5938346799999999,  0.0944389900000000,  0.1655181500000000 ]
  mass: 15.999400
- symbol: P  # 61
  coordinates: [  0.0473300600000000,  0.2549078100000000,  0.5102274600000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.9526699400000000,  0.7549078100000000,  0.9897725400000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.9526699400000000,  0.7450921900000000,  0.4897725400000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.0473300600000000,  0.2450921900000000,  0.0102274600000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.7541036600000000,  0.3849577300000000,  0.6534593000000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.2458963400000000,  0.8849577199999999,  0.8465407000000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.2458963400000000,  0.6150422700000000,  0.3465407000000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.7541036600000000,  0.1150422800000000,  0.1534593000000000 ]
  mass: 30.973762
- symbol: P  # 69
  coordinates: [  0.4487602600000000,  0.4040721600000000,  0.8476318500000000 ]
  mass: 30.973762
- symbol: P  # 70
  coordinates: [  0.5512397400000000,  0.9040721700000000,  0.6523681600000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.5512397400000000,  0.5959278400000000,  0.1523681500000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.4487602600000000,  0.0959278300000000,  0.3476318400000000 ]
  mass: 30.973762
- symbol: Sc # 73
  coordinates: [  0.8610201600000000,  0.0344384900000000,  0.6066941000000000 ]
  mass: 44.955912
- symbol: Sc # 74
  coordinates: [  0.1389798400000000,  0.5344384800000000,  0.8933059000000000 ]
  mass: 44.955912
- symbol: Sc # 75
  coordinates: [  0.1389798400000000,  0.9655615100000000,  0.3933059000000000 ]
  mass: 44.955912
- symbol: Sc # 76
  coordinates: [  0.8610201600000000,  0.4655615200000000,  0.1066941000000000 ]
  mass: 44.955912
- symbol: Sc # 77
  coordinates: [  0.6369445400000000,  0.0477082900000000,  0.8925872500000001 ]
  mass: 44.955912
- symbol: Sc # 78
  coordinates: [  0.3630554700000000,  0.5477082800000000,  0.6074127499999999 ]
  mass: 44.955912
- symbol: Sc # 79
  coordinates: [  0.3630554600000000,  0.9522917100000000,  0.1074127500000000 ]
  mass: 44.955912
- symbol: Sc # 80
  coordinates: [  0.6369445300000000,  0.4522917200000000,  0.3925872500000000 ]
  mass: 44.955912
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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