Materials id 18043 / Sr6YSc(BO3)6 / R-3 (148)

Phonon band structure

../../_images/mp-18043-band.png

Phonon DOS

../../_images/mp-18043-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18043-tprops.png

POSCAR.yaml

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

lattice:
- [    12.1824961900000002,    -0.0000000100000000,     0.0000000000000000 ] # a
- [    -6.0912480899999997,    10.5503511799999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.2524575900000006 ] # c
points:
- symbol: B  # 1
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.8031875200000000,  0.9423820300000000,  0.2378803000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.1391945100000000,  0.1968124800000000,  0.2378803000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.1968124800000000,  0.0576179700000000,  0.7621197000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.8608054900000000,  0.8031875200000000,  0.7621197000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.9423820300000000,  0.1391945100000000,  0.7621197000000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7242846300000000,  0.1941388200000000,  0.5712136300000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.4698541800000000,  0.2757153700000000,  0.5712136300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8058611800000000,  0.5301458200000000,  0.5712136300000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.8634791500000000,  0.3909513000000000,  0.0954530400000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.5274721500000000,  0.1365208500000000,  0.0954530400000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.6090487000000000,  0.4725278500000000,  0.0954530400000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3909513000000000,  0.5274721500000000,  0.9045469600000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.1365208500000000,  0.6090487000000000,  0.9045469600000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.4725278500000000,  0.8634791500000000,  0.9045469600000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.5301458200000000,  0.7242846300000000,  0.4287863700000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.1941388200000000,  0.4698541800000000,  0.4287863700000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2757153700000000,  0.8058611800000000,  0.4287863700000000 ]
  mass: 10.811000
- symbol: O  # 19
  coordinates: [  0.8353462400000000,  0.9497123600000000,  0.3834076500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1143661300000000,  0.1646537600000000,  0.3834076500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2063075200000000,  0.7029441600000000,  0.5202076800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2970558400000000,  0.5033633600000000,  0.5202076800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4966366400000000,  0.7936924800000000,  0.5202076800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5033633600000000,  0.2063075200000000,  0.4797923200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7936924800000000,  0.2970558400000000,  0.4797923200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7029441600000000,  0.4966366400000000,  0.4797923200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3306172900000000,  0.9278677900000000,  0.4781963900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0721322100000000,  0.4027494800000000,  0.4781963900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5972505200000000,  0.6693827100000000,  0.4781963900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6693827100000000,  0.0721322100000000,  0.5218036100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9278677900000000,  0.5972505200000000,  0.5218036100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4027494800000000,  0.3306172900000000,  0.5218036100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9497123600000000,  0.1143661300000000,  0.6165923500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8856338700000000,  0.8353462400000000,  0.6165923500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1646537600000000,  0.0502876400000000,  0.6165923500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0502876400000000,  0.8856338700000000,  0.3834076500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5020129100000000,  0.2830456900000000,  0.7167409800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7810327900000000,  0.4979870900000000,  0.7167409800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8729741800000000,  0.0362775000000000,  0.8535410200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9637225000000000,  0.8366967000000000,  0.8535410200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1633033000000000,  0.1270258200000000,  0.8535410200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1700300300000000,  0.5396408499999999,  0.8131256500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4603591500000000,  0.6303891700000001,  0.8131256500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3696108300000000,  0.8299699699999999,  0.8131256500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9972839500000000,  0.2612011300000000,  0.8115297200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7387988700000000,  0.7360828200000000,  0.8115297200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2639171800000000,  0.0027160500000000,  0.8115297200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3360493800000000,  0.4054655400000000,  0.8551369400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5945344600000000,  0.9305838500000000,  0.8551369400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0694161500000000,  0.6639506200000000,  0.8551369400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6163790300000000,  0.4476994600000000,  0.9499256800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5523005400000000,  0.1686795700000000,  0.9499256800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8313204300000000,  0.3836209700000000,  0.9499256800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7169543100000000,  0.2189672100000000,  0.7167409800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1686795700000000,  0.6163790300000000,  0.0500743200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4476994600000000,  0.8313204300000000,  0.0500743200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5396408499999999,  0.3696108300000000,  0.1868743500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6303891700000001,  0.1700300300000000,  0.1868743500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8299699699999999,  0.4603591500000000,  0.1868743500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8366967000000000,  0.8729741800000000,  0.1464589800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1270258200000000,  0.9637225000000000,  0.1464589800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0362775000000000,  0.1633033000000000,  0.1464589800000000 ]
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- symbol: O  # 63
  coordinates: [  0.6639506200000000,  0.5945344600000000,  0.1448630600000000 ]
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- symbol: O  # 64
  coordinates: [  0.4054655400000000,  0.0694161500000000,  0.1448630600000000 ]
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- symbol: O  # 65
  coordinates: [  0.9305838500000000,  0.3360493800000000,  0.1448630600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0027160500000000,  0.7387988700000000,  0.1884702800000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.2612011300000000,  0.2639171800000000,  0.1884702800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7360828200000000,  0.9972839500000000,  0.1884702800000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.2830456900000000,  0.7810327900000000,  0.2832590200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.2189672100000000,  0.5020129100000000,  0.2832590200000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.4979870900000000,  0.7169543100000000,  0.2832590200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.3836209700000000,  0.5523005400000000,  0.0500743200000000 ]
  mass: 15.999400
- symbol: Sc # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 74
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 44.955912
- symbol: Sc # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 44.955912
- symbol: Sr # 76
  coordinates: [  0.1968153200000000,  0.2907162800000000,  0.6424064700000000 ]
  mass: 87.620000
- symbol: Sr # 77
  coordinates: [  0.0939009800000000,  0.8031846800000000,  0.6424064700000000 ]
  mass: 87.620000
- symbol: Sr # 78
  coordinates: [  0.7092837200000000,  0.9060990200000000,  0.6424064700000000 ]
  mass: 87.620000
- symbol: Sr # 79
  coordinates: [  0.8031846800000000,  0.7092837200000000,  0.3575935300000000 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.9060990200000000,  0.1968153200000000,  0.3575935300000000 ]
  mass: 87.620000
- symbol: Sr # 81
  coordinates: [  0.2907162800000000,  0.0939009800000000,  0.3575935300000000 ]
  mass: 87.620000
- symbol: Sr # 82
  coordinates: [  0.8634819900000000,  0.6240496100000000,  0.9757398000000000 ]
  mass: 87.620000
- symbol: Sr # 83
  coordinates: [  0.7605676500000000,  0.1365180100000000,  0.9757398000000000 ]
  mass: 87.620000
- symbol: Sr # 84
  coordinates: [  0.3759503900000000,  0.2394323500000000,  0.9757398000000000 ]
  mass: 87.620000
- symbol: Sr # 85
  coordinates: [  0.4698513400000000,  0.0426170600000000,  0.6909268700000000 ]
  mass: 87.620000
- symbol: Sr # 86
  coordinates: [  0.5727656900000000,  0.5301486600000000,  0.6909268700000000 ]
  mass: 87.620000
- symbol: Sr # 87
  coordinates: [  0.9573829400000000,  0.4272343100000000,  0.6909268700000000 ]
  mass: 87.620000
- symbol: Sr # 88
  coordinates: [  0.5301486600000000,  0.9573829400000000,  0.3090731300000000 ]
  mass: 87.620000
- symbol: Sr # 89
  coordinates: [  0.4272343100000000,  0.4698513400000000,  0.3090731300000000 ]
  mass: 87.620000
- symbol: Sr # 90
  coordinates: [  0.0426170600000000,  0.5727656900000000,  0.3090731300000000 ]
  mass: 87.620000
- symbol: Sr # 91
  coordinates: [  0.1365180100000000,  0.3759503900000000,  0.0242602000000000 ]
  mass: 87.620000
- symbol: Sr # 92
  coordinates: [  0.2394323500000000,  0.8634819900000000,  0.0242602000000000 ]
  mass: 87.620000
- symbol: Sr # 93
  coordinates: [  0.6240496100000000,  0.7605676500000000,  0.0242602000000000 ]
  mass: 87.620000
- symbol: Y  # 94
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 88.905850
- symbol: Y  # 95
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 88.905850
- symbol: Y  # 96
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 88.905850
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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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