Materials id 17562 / Sr3Sc(BO3)3 / R-3 (148)¶
- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 6
- Phonon raw data:
mp-17562-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-17562/
Phonon band structure¶
Phonon DOS¶
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
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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.
