Materials id 17562 / Sr3Sc(BO3)3 / R-3 (148)

Phonon band structure

../../_images/mp-17562-band.png

Phonon DOS

../../_images/mp-17562-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17562-tprops.png

POSCAR.yaml

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

lattice:
- [    12.0534038999999993,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -6.0267019499999996,    10.4385539699999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.1848116999999991 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.8069062200000000,  0.8639746600000000,  0.2328738400000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.0570684300000000,  0.1930937800000000,  0.2328738400000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.1360253400000000,  0.9429315700000001,  0.2328738400000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.9429315700000001,  0.8069062200000000,  0.7671261600000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.8639746600000000,  0.0570684300000000,  0.7671261600000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1930937800000000,  0.1360253400000000,  0.7671261600000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.4735728900000000,  0.1973079900000000,  0.5662071700000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7237351000000000,  0.5264271100000000,  0.5662071700000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8026920100000000,  0.2762649000000000,  0.5662071700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6095982400000000,  0.1402395600000000,  0.1004594900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.5306413200000000,  0.3904017600000000,  0.1004594900000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8597604400000000,  0.4693586800000000,  0.1004594900000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1402395600000000,  0.5306413200000000,  0.8995405100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.3904017600000000,  0.8597604400000000,  0.8995405100000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.4693586800000000,  0.6095982400000000,  0.8995405100000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.2762649000000000,  0.4735728900000000,  0.4337928300000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.1973079900000000,  0.7237351000000000,  0.4337928300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5264271100000000,  0.8026920100000000,  0.4337928300000000 ]
  mass: 10.811000
- symbol: O  # 19
  coordinates: [  0.7892490599999999,  0.4877805800000000,  0.4726878800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6985315300000000,  0.2107509400000000,  0.4726878800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6730585700000000,  0.5991334100000000,  0.5175646900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4008665900000000,  0.0739251700000000,  0.5175646900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9260748300000000,  0.3269414300000000,  0.5175646900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0739251700000000,  0.6730585700000000,  0.4824353100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3269414300000000,  0.4008665900000000,  0.4824353100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5991334100000000,  0.9260748300000000,  0.4824353100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0529297100000000,  0.1650170100000000,  0.3803924300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8349829900000000,  0.8879127000000000,  0.3803924300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1120873000000000,  0.9470702900000000,  0.3803924300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9470702900000000,  0.8349829900000000,  0.6196075700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1650170100000000,  0.1120873000000000,  0.6196075700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8879127000000000,  0.0529297100000000,  0.6196075700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4877805800000000,  0.6985315300000000,  0.5273121200000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3014684700000000,  0.7892490599999999,  0.5273121200000001 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2107509400000000,  0.5122194200000000,  0.5273121200000001 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5122194200000000,  0.3014684700000000,  0.4726878800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4559157200000000,  0.8211139100000000,  0.8060212100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3651982000000000,  0.5440842800000000,  0.8060212100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3397252400000000,  0.9324667400000000,  0.8508980200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0675332600000000,  0.4072585100000000,  0.8508980200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5927414900000000,  0.6602747600000000,  0.8508980200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7405918400000000,  0.0063919100000000,  0.8157686500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9936080900000001,  0.7341999200000000,  0.8157686500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2658000800000000,  0.2594081600000000,  0.8157686500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7195963800000000,  0.4983503400000000,  0.7137257700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5016496600000000,  0.2212460300000000,  0.7137257700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7787539700000000,  0.2804036200000000,  0.7137257700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6137369499999999,  0.1683163300000000,  0.9529409000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8316836700000000,  0.4454206400000000,  0.9529409000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5545793600000000,  0.3862630500000000,  0.9529409000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1544472500000000,  0.0318648700000000,  0.8606454600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9681351300000000,  0.1225823900000000,  0.8606454600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8774176100000000,  0.8455527500000000,  0.8606454600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1788860900000000,  0.6348018000000000,  0.8060212100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1225823900000000,  0.1544472500000000,  0.1393545400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0318648700000000,  0.8774176100000000,  0.1393545400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0063919100000000,  0.2658000800000000,  0.1842313500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7341999200000000,  0.7405918400000000,  0.1842313500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2594081600000000,  0.9936080900000001,  0.1842313500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4072585100000000,  0.3397252400000000,  0.1491019800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6602747600000000,  0.0675332600000000,  0.1491019800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.9324667400000000,  0.5927414900000000,  0.1491019800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3862630500000000,  0.8316836700000000,  0.0470591000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1683163300000000,  0.5545793600000000,  0.0470591000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4454206400000000,  0.6137369499999999,  0.0470591000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2804036200000000,  0.5016496600000000,  0.2862742300000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4983503400000000,  0.7787539700000000,  0.2862742300000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2212460300000000,  0.7195963800000000,  0.2862742300000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.8211139100000000,  0.3651982000000000,  0.1939787900000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.6348018000000000,  0.4559157200000000,  0.1939787900000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.5440842800000000,  0.1788860900000000,  0.1939787900000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.8455527500000000,  0.9681351300000000,  0.1393545400000000 ]
  mass: 15.999400
- symbol: Sc # 73
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: Sc # 74
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 75
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 44.955912
- symbol: Sc # 76
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 44.955912
- symbol: Sc # 77
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 44.955912
- symbol: Sc # 78
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 44.955912
- symbol: Sr # 79
  coordinates: [  0.9026267100000001,  0.7069361199999999,  0.3581040400000000 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.8043094200000001,  0.0973732900000000,  0.3581040400000000 ]
  mass: 87.620000
- symbol: Sr # 81
  coordinates: [  0.2930638800000000,  0.1956905800000000,  0.3581040400000000 ]
  mass: 87.620000
- symbol: Sr # 82
  coordinates: [  0.0973732900000000,  0.2930638800000000,  0.6418959600000000 ]
  mass: 87.620000
- symbol: Sr # 83
  coordinates: [  0.1956905800000000,  0.9026267100000001,  0.6418959600000000 ]
  mass: 87.620000
- symbol: Sr # 84
  coordinates: [  0.7069361199999999,  0.8043094200000001,  0.6418959600000000 ]
  mass: 87.620000
- symbol: Sr # 85
  coordinates: [  0.5692933700000000,  0.0402694500000000,  0.6914373700000001 ]
  mass: 87.620000
- symbol: Sr # 86
  coordinates: [  0.4709760900000000,  0.4307066300000000,  0.6914373700000001 ]
  mass: 87.620000
- symbol: Sr # 87
  coordinates: [  0.9597305500000000,  0.5290239100000000,  0.6914373700000001 ]
  mass: 87.620000
- symbol: Sr # 88
  coordinates: [  0.7640399600000000,  0.6263972200000000,  0.9752293000000000 ]
  mass: 87.620000
- symbol: Sr # 89
  coordinates: [  0.8623572500000000,  0.2359600400000000,  0.9752293000000000 ]
  mass: 87.620000
- symbol: Sr # 90
  coordinates: [  0.3736027800000000,  0.1376427500000000,  0.9752293000000000 ]
  mass: 87.620000
- symbol: Sr # 91
  coordinates: [  0.2359600400000000,  0.3736027800000000,  0.0247707000000000 ]
  mass: 87.620000
- symbol: Sr # 92
  coordinates: [  0.1376427500000000,  0.7640399600000000,  0.0247707000000000 ]
  mass: 87.620000
- symbol: Sr # 93
  coordinates: [  0.6263972200000000,  0.8623572500000000,  0.0247707000000000 ]
  mass: 87.620000
- symbol: Sr # 94
  coordinates: [  0.4307066300000000,  0.9597305500000000,  0.3085626300000000 ]
  mass: 87.620000
- symbol: Sr # 95
  coordinates: [  0.5290239100000000,  0.5692933700000000,  0.3085626300000000 ]
  mass: 87.620000
- symbol: Sr # 96
  coordinates: [  0.0402694500000000,  0.4709760900000000,  0.3085626300000000 ]
  mass: 87.620000
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