Materials id 558688 / Ba2Sc2B4O11 / C2/c (15)

Phonon band structure

../../_images/mp-558688-band.png

Phonon DOS

../../_images/mp-558688-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558688-tprops.png

POSCAR.yaml

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

lattice:
- [    16.0433307999999997,     0.0000000000000000,    -0.0632104500000000 ] # a
- [     0.0000000000000000,     9.3485797000000002,     0.0000000000000000 ] # b
- [    -1.1385561000000000,     0.0000000000000000,     6.2154417799999999 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.8625691900000000,  0.6664420900000000,  0.5759798200000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.8625691900000000,  0.3335579100000000,  0.0759798200000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.1374308100000000,  0.6664420900000000,  0.9240201800000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.1374308100000000,  0.3335579100000000,  0.4240201800000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.3625691900000000,  0.1664420900000000,  0.5759798200000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.3625691900000000,  0.8335579100000000,  0.0759798200000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.6374308100000000,  0.1664420900000000,  0.9240201800000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.6374308100000000,  0.8335579100000000,  0.4240201800000000 ]
  mass: 137.327000
- symbol: Sc # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 10
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: Sc # 11
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: Sc # 13
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 14
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: Sc # 15
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 16
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: B  # 17
  coordinates: [  0.0510511300000000,  0.6687834499999999,  0.4125153400000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.9489488700000001,  0.6687834499999999,  0.0874846600000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.6699000800000000,  0.5007877100000000,  0.2548160400000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.3300999200000000,  0.4992122900000000,  0.7451839600000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.3300999200000000,  0.5007877100000000,  0.2451839600000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.6699000800000000,  0.4992122900000000,  0.7548160400000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.9489488700000001,  0.3312165500000000,  0.5874846600000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.0510511300000000,  0.3312165500000000,  0.9125153400000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.5510511299999999,  0.1687834500000000,  0.4125153400000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.4489488700000000,  0.1687834500000000,  0.0874846600000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.1699000800000000,  0.0007877100000000,  0.2548160400000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.8300999200000000,  0.9992122900000000,  0.7451839600000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.8300999200000000,  0.0007877100000000,  0.2451839600000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.1699000800000000,  0.9992122900000000,  0.7548160400000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.4489488700000000,  0.8312165500000001,  0.5874846600000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.5510511299999999,  0.8312165500000001,  0.9125153400000000 ]
  mass: 10.811000
- symbol: O  # 33
  coordinates: [  0.9899045300000000,  0.2244884700000000,  0.5020346200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2989835600000000,  0.3669642000000000,  0.2698921700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4126028600000000,  0.5157238700000000,  0.2027045100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2829980900000000,  0.6207055600000000,  0.2620722100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8665278000000000,  0.3706294900000000,  0.5186860900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7170019100000000,  0.6207055600000000,  0.2379277900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2989835600000000,  0.6330358000000000,  0.7698921700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5873971400000000,  0.5157238700000000,  0.2972954900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7170019100000000,  0.3792944400000000,  0.7379277900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0000000000000000,  0.5816509600000001,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1334722000000000,  0.6293705100000000,  0.4813139100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5873971400000000,  0.4842761300000000,  0.7972954900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0000000000000000,  0.4183490400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1334722000000000,  0.3706294900000000,  0.9813139100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4126028600000000,  0.4842761300000000,  0.7027045100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7010164400000000,  0.3669642000000000,  0.2301078300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0100954700000000,  0.2244884700000000,  0.9979653800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0100954700000000,  0.7755115299999999,  0.4979653800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9899045300000000,  0.7755115299999999,  0.0020346200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2829980900000000,  0.3792944400000000,  0.7620722100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8665278000000000,  0.6293705100000000,  0.0186860900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7010164400000000,  0.6330358000000000,  0.7301078300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4899045300000000,  0.7244884700000001,  0.5020346200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7989835600000000,  0.8669642000000000,  0.2698921700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9126028600000000,  0.0157238700000000,  0.2027045100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7829980900000000,  0.1207055600000000,  0.2620722100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3665278000000000,  0.8706294900000000,  0.5186860900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2170019100000000,  0.1207055600000000,  0.2379277900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7989835600000000,  0.1330358000000000,  0.7698921700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0873971400000000,  0.0157238700000000,  0.2972954900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2170019100000000,  0.8792944400000000,  0.7379277900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5000000000000000,  0.0816509600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6334722000000000,  0.1293705100000000,  0.4813139100000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0873971400000000,  0.9842761300000000,  0.7972954900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5000000000000000,  0.9183490399999999,  0.7500000000000000 ]
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  coordinates: [  0.6334722000000000,  0.8706294900000000,  0.9813139100000000 ]
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  coordinates: [  0.9126028600000000,  0.9842761300000000,  0.7027045100000000 ]
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- symbol: O  # 70
  coordinates: [  0.2010164400000000,  0.8669642000000000,  0.2301078300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.5100954700000000,  0.7244884700000001,  0.9979653800000000 ]
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- symbol: O  # 72
  coordinates: [  0.5100954700000000,  0.2755115300000000,  0.4979653800000000 ]
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- symbol: O  # 73
  coordinates: [  0.4899045300000000,  0.2755115300000000,  0.0020346200000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.7829980900000000,  0.8792944400000000,  0.7620722100000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.3665278000000000,  0.1293705100000000,  0.0186860900000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.2010164400000000,  0.1330358000000000,  0.7301078300000000 ]
  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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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