Materials id 558842 / Sm7BP2O17 / P2_1/c (14)

Phonon band structure

../../_images/mp-558842-band.png

Phonon DOS

../../_images/mp-558842-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558842-tprops.png

POSCAR.yaml

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

lattice:
- [     6.7349560700000000,     0.0000000000000000,    -0.0192158700000000 ] # a
- [     0.0000000000000000,    17.3673708600000012,     0.0000000000000000 ] # b
- [    -5.2580697399999998,     0.0000000000000000,    12.0462749400000000 ] # c
points:
- symbol: Sm # 1
  coordinates: [  0.7961066000000000,  0.2762620500000000,  0.8207913999999999 ]
  mass: 150.360000
- symbol: Sm # 2
  coordinates: [  0.7796329300000000,  0.1351469700000000,  0.5692946800000001 ]
  mass: 150.360000
- symbol: Sm # 3
  coordinates: [  0.7173126900000000,  0.7753245800000000,  0.4040724200000000 ]
  mass: 150.360000
- symbol: Sm # 4
  coordinates: [  0.2203670700000000,  0.6351469700000000,  0.9307053199999999 ]
  mass: 150.360000
- symbol: Sm # 5
  coordinates: [  0.1970681800000000,  0.9820373700000000,  0.7104849000000000 ]
  mass: 150.360000
- symbol: Sm # 6
  coordinates: [  0.1861970800000000,  0.6528221200000000,  0.4256345200000000 ]
  mass: 150.360000
- symbol: Sm # 7
  coordinates: [  0.6882964400000000,  0.8951596400000000,  0.6979324800000000 ]
  mass: 150.360000
- symbol: Sm # 8
  coordinates: [  0.8138029200000000,  0.1528221200000000,  0.0743654800000000 ]
  mass: 150.360000
- symbol: Sm # 9
  coordinates: [  0.2038934000000000,  0.7762620500000000,  0.6792086000000001 ]
  mass: 150.360000
- symbol: Sm # 10
  coordinates: [  0.7194727000000000,  0.5550252600000000,  0.4944550000000000 ]
  mass: 150.360000
- symbol: Sm # 11
  coordinates: [  0.8029318200000000,  0.4820373700000000,  0.7895151000000000 ]
  mass: 150.360000
- symbol: Sm # 12
  coordinates: [  0.2826873100000000,  0.2753245800000000,  0.0959275800000000 ]
  mass: 150.360000
- symbol: Sm # 13
  coordinates: [  0.2826873100000000,  0.2246754200000000,  0.5959275800000000 ]
  mass: 150.360000
- symbol: Sm # 14
  coordinates: [  0.1970681800000000,  0.5179626300000000,  0.2104849000000000 ]
  mass: 150.360000
- symbol: Sm # 15
  coordinates: [  0.8138029200000000,  0.3471778800000000,  0.5743654800000000 ]
  mass: 150.360000
- symbol: Sm # 16
  coordinates: [  0.1861970800000000,  0.8471778800000000,  0.9256345200000000 ]
  mass: 150.360000
- symbol: Sm # 17
  coordinates: [  0.2203670700000000,  0.8648530300000000,  0.4307053200000000 ]
  mass: 150.360000
- symbol: Sm # 18
  coordinates: [  0.8029318200000000,  0.0179626300000000,  0.2895151000000000 ]
  mass: 150.360000
- symbol: Sm # 19
  coordinates: [  0.2805273000000000,  0.4449747400000000,  0.5055450000000000 ]
  mass: 150.360000
- symbol: Sm # 20
  coordinates: [  0.7796329300000000,  0.3648530300000000,  0.0692946800000000 ]
  mass: 150.360000
- symbol: Sm # 21
  coordinates: [  0.7173126900000000,  0.7246754200000000,  0.9040724200000000 ]
  mass: 150.360000
- symbol: Sm # 22
  coordinates: [  0.3117035600000000,  0.3951596400000000,  0.8020675200000000 ]
  mass: 150.360000
- symbol: Sm # 23
  coordinates: [  0.6882964400000000,  0.6048403600000000,  0.1979324800000000 ]
  mass: 150.360000
- symbol: Sm # 24
  coordinates: [  0.3117035600000000,  0.1048403600000000,  0.3020675200000000 ]
  mass: 150.360000
- symbol: Sm # 25
  coordinates: [  0.7194727000000000,  0.9449747400000000,  0.9944550000000000 ]
  mass: 150.360000
- symbol: Sm # 26
  coordinates: [  0.2805273000000000,  0.0550252600000000,  0.0055450000000000 ]
  mass: 150.360000
- symbol: Sm # 27
  coordinates: [  0.2038934000000000,  0.7237379500000000,  0.1792086000000000 ]
  mass: 150.360000
- symbol: Sm # 28
  coordinates: [  0.7961066000000000,  0.2237379500000000,  0.3207914000000000 ]
  mass: 150.360000
- symbol: B  # 29
  coordinates: [  0.2488804100000000,  0.0677953700000000,  0.4981949400000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.7511195899999999,  0.9322046300000000,  0.5018050600000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.7511195899999999,  0.5677953700000000,  0.0018050600000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.2488804100000000,  0.4322046300000000,  0.9981949400000000 ]
  mass: 10.811000
- symbol: P  # 33
  coordinates: [  0.2876547800000000,  0.1983782300000000,  0.8367620400000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.2220255800000000,  0.9368449900000000,  0.1828383100000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.7779744200000001,  0.0631550100000000,  0.8171616900000001 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.7123452200000000,  0.6983782300000000,  0.6632379600000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.2220255800000000,  0.5631550100000000,  0.6828383099999999 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.7123452200000000,  0.8016217700000000,  0.1632379600000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.2876547800000000,  0.3016217700000000,  0.3367620400000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.7779744200000001,  0.4368449900000000,  0.3171616900000000 ]
  mass: 30.973762
- symbol: O  # 41
  coordinates: [  0.7968715800000000,  0.8568209500000000,  0.8808832800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3697903100000000,  0.7427895300000000,  0.3747818000000000 ]
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- symbol: O  # 43
  coordinates: [  0.9561778800000000,  0.1316944100000000,  0.2611869600000000 ]
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- symbol: O  # 44
  coordinates: [  0.3697903100000000,  0.7572104700000000,  0.8747818000000001 ]
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- symbol: O  # 45
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- symbol: O  # 46
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- symbol: O  # 47
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- symbol: O  # 48
  coordinates: [  0.8776407600000000,  0.8300046900000000,  0.2766822800000000 ]
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- symbol: O  # 49
  coordinates: [  0.8019340800000000,  0.9885483600000000,  0.5833454600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5650360400000000,  0.8660505500000000,  0.0919621200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2881360800000000,  0.8585128100000000,  0.2379539100000000 ]
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- symbol: O  # 52
  coordinates: [  0.1980659200000000,  0.4885483600000000,  0.9166545400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1677772400000000,  0.2343162300000000,  0.9036450600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8322227600000000,  0.7656837700000000,  0.0963549400000000 ]
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- symbol: O  # 55
  coordinates: [  0.5984868300000000,  0.8763805300000000,  0.5009279200000000 ]
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- symbol: O  # 56
  coordinates: [  0.9561778800000000,  0.3683055900000000,  0.7611869600000000 ]
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- symbol: O  # 57
  coordinates: [  0.2031284200000000,  0.3568209500000000,  0.6191167200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1223592400000000,  0.3300046900000000,  0.2233177200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6327061600000000,  0.0418175500000000,  0.0986395300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5746651699999999,  0.7596920100000000,  0.6932414800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4253348300000000,  0.2596920100000000,  0.8067585200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8471961700000000,  0.5800712900000000,  0.9289515500000000 ]
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- symbol: O  # 63
  coordinates: [  0.6851929500000000,  0.3911943500000000,  0.8771220400000000 ]
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  coordinates: [  0.9797839400000000,  0.4686452800000000,  0.3033113300000000 ]
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  coordinates: [  0.7118639200000000,  0.1414871900000000,  0.7620460900000000 ]
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  coordinates: [  0.4349639600000000,  0.3660505500000000,  0.4080378800000000 ]
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  coordinates: [  0.0202160600000000,  0.9686452800000001,  0.1966886700000000 ]
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  coordinates: [  0.6302096900000000,  0.2572104700000000,  0.6252181999999999 ]
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  coordinates: [  0.6851929500000000,  0.1088056500000000,  0.3771220400000000 ]
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  coordinates: [  0.0438221200000000,  0.8683055900000000,  0.7388130400000000 ]
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- symbol: O  # 82
  coordinates: [  0.5984868300000000,  0.6236194700000000,  0.0009279200000000 ]
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- symbol: O  # 83
  coordinates: [  0.5879519600000001,  0.4948931900000000,  0.2687255900000000 ]
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  coordinates: [  0.5879519600000001,  0.0051068100000000,  0.7687255900000000 ]
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  coordinates: [  0.1490272900000000,  0.5638222800000000,  0.5541768100000000 ]
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  coordinates: [  0.0438221200000000,  0.6316944100000000,  0.2388130400000000 ]
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  coordinates: [  0.1528038300000000,  0.4199287100000000,  0.0710484500000000 ]
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  coordinates: [  0.2881360800000000,  0.6414871900000000,  0.7379539100000000 ]
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  coordinates: [  0.1980659200000000,  0.0114516400000000,  0.4166545400000000 ]
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  coordinates: [  0.4120480400000000,  0.9948931900000000,  0.2312744100000000 ]
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  coordinates: [  0.9797839400000000,  0.0313547200000000,  0.8033113300000000 ]
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  coordinates: [  0.4349639600000000,  0.1339494500000000,  0.9080378800000000 ]
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  coordinates: [  0.0202160600000000,  0.5313547199999999,  0.6966886700000000 ]
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  coordinates: [  0.9044418200000000,  0.2353735800000000,  0.5079257600000000 ]
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  coordinates: [  0.8776407600000000,  0.6699953100000000,  0.7766822799999999 ]
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- symbol: O  # 100
  coordinates: [  0.5650360400000000,  0.6339494500000000,  0.5919621200000000 ]
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- symbol: O  # 101
  coordinates: [  0.1677772400000000,  0.2656837700000000,  0.4036450600000000 ]
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- symbol: O  # 103
  coordinates: [  0.6327061600000000,  0.4581824500000000,  0.5986395300000000 ]
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- symbol: O  # 104
  coordinates: [  0.6302096900000000,  0.2427895300000000,  0.1252182000000000 ]
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  coordinates: [  0.1490272900000000,  0.9361777200000000,  0.0541768100000000 ]
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  coordinates: [  0.2031284200000000,  0.1431790500000000,  0.1191167200000000 ]
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  coordinates: [  0.8322227600000000,  0.7343162300000000,  0.5963549400000000 ]
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  coordinates: [  0.0955581800000000,  0.7646264200000000,  0.4920742400000000 ]
  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
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108

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