Materials id 27794 / BaB8O13 / P4_122 (91)

Phonon band structure

../../_images/mp-27794-band.png

Phonon DOS

../../_images/mp-27794-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27794-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6860969499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.6860969499999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.1826210199999991 ] # c
points:
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.2168262200000000,  0.9285042400000000,  0.4984857300000000 ]
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- symbol: B  # 3
  coordinates: [  0.0714957600000000,  0.7831737800000000,  0.7515142700000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0714957600000000,  0.2168262200000000,  0.7484857300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.9285042400000000,  0.7831737800000000,  0.2484857300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2168262200000000,  0.0714957600000000,  0.0015142700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7831737800000000,  0.9285042400000000,  0.5015142700000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.9285042400000000,  0.2168262200000000,  0.2515142700000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.7401629600000000,  0.8080978300000000,  0.0362239300000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2598370400000000,  0.1919021700000000,  0.5362239300000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8080978300000000,  0.7401629600000000,  0.7137760700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8080978300000000,  0.2598370400000000,  0.7862239300000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1919021700000000,  0.7401629600000000,  0.2862239300000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2598370400000000,  0.8080978300000000,  0.9637760700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.7401629600000000,  0.1919021700000000,  0.4637760700000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.1919021700000000,  0.2598370400000000,  0.2137760700000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.6338958800000000,  0.5575834500000000,  0.1123229500000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.3661041200000000,  0.4424165500000000,  0.6123229500000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.5575834500000000,  0.6338958800000000,  0.6376770500000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.5575834500000000,  0.3661041200000000,  0.8623229500000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.4424165500000000,  0.6338958800000000,  0.3623229500000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.3661041200000000,  0.5575834500000000,  0.8876770500000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.6338958800000000,  0.4424165500000000,  0.3876770500000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.4424165500000000,  0.3661041200000000,  0.1376770500000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.8694899699999999,  0.8694899699999999,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.1305100300000000,  0.8694899699999999,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.8694899699999999,  0.1305100300000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.1305100300000000,  0.1305100300000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.2816453700000000,  0.7183546300000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.2816453700000000,  0.2816453700000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.7183546300000000,  0.7183546300000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.7183546300000000,  0.2816453700000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: O  # 33
  coordinates: [  0.7032669600000000,  0.9617173500000000,  0.0552682600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2967330400000000,  0.0382826500000000,  0.5552682600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9617173500000000,  0.7032669600000000,  0.6947317400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9617173500000000,  0.2967330400000000,  0.8052682600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0382826500000000,  0.7032669600000000,  0.3052682600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2967330400000000,  0.9617173500000000,  0.9447317400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7032669600000000,  0.0382826500000000,  0.4447317400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0382826500000000,  0.2967330400000000,  0.1947317400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8483629100000000,  0.0294922400000000,  0.9088275700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1516370900000000,  0.9705077600000001,  0.4088275700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0294922400000000,  0.8483629100000000,  0.8411724300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0294922400000000,  0.1516370900000000,  0.6588275700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9705077600000001,  0.8483629100000000,  0.1588275700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1516370900000000,  0.0294922400000000,  0.0911724300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8483629100000000,  0.9705077600000001,  0.5911724300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9705077600000001,  0.1516370900000000,  0.3411724300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8330867400000000,  0.7605920600000000,  0.9593875400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1669132600000000,  0.2394079400000000,  0.4593875400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7605920600000000,  0.8330867400000000,  0.7906124600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7605920600000000,  0.1669132600000000,  0.7093875400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2394079400000000,  0.8330867400000000,  0.2093875400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1669132600000000,  0.7605920600000000,  0.0406124600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8330867400000000,  0.2394079400000000,  0.5406124600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2394079400000000,  0.1669132600000000,  0.2906124600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7483354900000000,  0.4505589000000000,  0.1196726600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2516645100000000,  0.5494411000000000,  0.6196726600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4505589000000000,  0.7483354900000000,  0.6303273400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4505589000000000,  0.2516645100000000,  0.8696726600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5494411000000000,  0.7483354900000000,  0.3696726600000000 ]
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- symbol: O  # 62
  coordinates: [  0.2516645100000000,  0.4505589000000000,  0.8803273400000000 ]
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- symbol: O  # 63
  coordinates: [  0.7483354900000000,  0.5494411000000000,  0.3803273400000000 ]
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- symbol: O  # 64
  coordinates: [  0.5494411000000000,  0.2516645100000000,  0.1303273400000000 ]
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  coordinates: [  0.7897750900000000,  0.2195572200000000,  0.0331755300000000 ]
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  coordinates: [  0.2102249100000000,  0.2195572200000000,  0.9668244700000000 ]
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  coordinates: [  0.7897750900000000,  0.7804427800000000,  0.4668244700000000 ]
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  coordinates: [  0.7804427800000000,  0.2102249100000000,  0.2168244700000000 ]
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- symbol: O  # 73
  coordinates: [  0.6587148300000000,  0.7098368500000000,  0.0966664400000000 ]
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  coordinates: [  0.3412851700000000,  0.2901631500000000,  0.5966664400000000 ]
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- symbol: O  # 75
  coordinates: [  0.7098368500000000,  0.6587148300000000,  0.6533335600000000 ]
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- symbol: O  # 76
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- symbol: O  # 77
  coordinates: [  0.2901631500000000,  0.6587148300000000,  0.3466664400000000 ]
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- symbol: O  # 78
  coordinates: [  0.3412851700000000,  0.7098368500000000,  0.9033335600000000 ]
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- symbol: O  # 79
  coordinates: [  0.6587148300000000,  0.2901631500000000,  0.4033335600000000 ]
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- symbol: O  # 80
  coordinates: [  0.2901631500000000,  0.3412851700000000,  0.1533335600000000 ]
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- symbol: O  # 81
  coordinates: [  0.5183425800000000,  0.4816574200000000,  0.6250000000000000 ]
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- symbol: O  # 82
  coordinates: [  0.5183425800000000,  0.5183425800000000,  0.8750000000000000 ]
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- symbol: O  # 83
  coordinates: [  0.4816574200000000,  0.4816574200000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.4816574200000000,  0.5183425800000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: Ba # 85
  coordinates: [  0.0000000000000000,  0.5400693100000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 86
  coordinates: [  0.4599306900000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 87
  coordinates: [  0.5400693100000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 88
  coordinates: [  0.0000000000000000,  0.4599306900000000,  0.0000000000000000 ]
  mass: 137.327000
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

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