Materials id 29223 / Ba3Si5O13 / P2_1/c (14)

Phonon band structure

../../_images/mp-29223-band.png

Phonon DOS

../../_images/mp-29223-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29223-tprops.png

POSCAR.yaml

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

lattice:
- [    20.2633396300000008,     0.0000000000000000,     0.0042386200000000 ] # a
- [     0.0000000000000000,     4.7106019899999998,     0.0000000000000000 ] # b
- [    -2.0913174699999999,     0.0000000000000000,    13.7055753199999995 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5022537000000000,  0.6569877800000000,  0.2127455700000000 ]
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- symbol: O  # 3
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- symbol: O  # 4
  coordinates: [  0.4977463000000000,  0.3430122200000000,  0.7872544299999999 ]
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- symbol: O  # 5
  coordinates: [  0.4784441800000000,  0.7349358700000000,  0.4057584100000000 ]
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- symbol: O  # 6
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- symbol: O  # 9
  coordinates: [  0.5970629500000000,  0.8062415500000000,  0.3558605200000000 ]
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- symbol: O  # 10
  coordinates: [  0.4029370500000000,  0.3062415500000000,  0.1441394800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4029370500000000,  0.1937584500000000,  0.6441394800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5970629500000000,  0.6937584500000000,  0.8558605200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6879716400000000,  0.7391845700000000,  0.2282693600000000 ]
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- symbol: O  # 14
  coordinates: [  0.3120283600000000,  0.2391845700000000,  0.2717306400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3120283600000000,  0.2608154300000000,  0.7717306400000000 ]
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- symbol: O  # 16
  coordinates: [  0.6879716400000000,  0.7608154300000000,  0.7282693600000000 ]
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- symbol: O  # 17
  coordinates: [  0.6988686600000000,  0.1588149700000000,  0.3557793400000000 ]
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- symbol: O  # 18
  coordinates: [  0.3011313400000000,  0.6588149700000000,  0.1442206600000000 ]
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- symbol: O  # 19
  coordinates: [  0.3011313400000000,  0.8411850300000000,  0.6442206600000000 ]
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- symbol: O  # 20
  coordinates: [  0.6988686600000000,  0.3411850300000000,  0.8557793400000000 ]
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- symbol: O  # 21
  coordinates: [  0.7904686100000000,  0.2460955100000000,  0.5140261900000000 ]
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- symbol: O  # 22
  coordinates: [  0.7154652300000000,  0.6571461500000000,  0.4288789500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2845347700000000,  0.3428538500000000,  0.5711210500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7154652300000000,  0.8428538500000000,  0.9288789500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6657553000000000,  0.2588354900000000,  0.5403290800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3342447000000000,  0.7588354899999999,  0.9596709200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3342447000000000,  0.7411645100000001,  0.4596709200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6657553000000000,  0.2411645100000000,  0.0403290800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8659743900000000,  0.2781765200000000,  0.3674189100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1340256100000000,  0.7781765200000000,  0.1325810900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1340256100000000,  0.7218234800000000,  0.6325810900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8659743900000000,  0.2218234800000000,  0.8674189100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9812686000000000,  0.7169532700000000,  0.1615278800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0187314000000000,  0.2169532700000000,  0.3384721200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0187314000000000,  0.2830467300000000,  0.8384721200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9812686000000000,  0.7830467300000000,  0.6615278800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8515953300000000,  0.7741503700000000,  0.1789097900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1484046700000000,  0.2741503700000000,  0.3210902100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1484046700000000,  0.2258496300000000,  0.8210902100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8515953300000000,  0.7258496300000000,  0.6789097900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9159303200000000,  0.1227321400000000,  0.0621115300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0840696800000000,  0.6227321400000000,  0.4378884700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0840696800000000,  0.8772678600000000,  0.9378884700000000 ]
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  coordinates: [  0.9159303200000000,  0.3772678600000000,  0.5621115300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8867915100000000,  0.6265970900000000,  0.0013518600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1132084900000000,  0.1265970900000000,  0.4986481400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1132084900000000,  0.3734029100000000,  0.9986481400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8867915100000000,  0.8734029100000000,  0.5013518600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7904686100000000,  0.2539044900000000,  0.0140261900000000 ]
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- symbol: O  # 50
  coordinates: [  0.2095313900000000,  0.7539044900000000,  0.4859738100000000 ]
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- symbol: O  # 51
  coordinates: [  0.2095313900000000,  0.7460955100000000,  0.9859738100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2845347700000000,  0.1571461500000000,  0.0711210500000000 ]
  mass: 15.999400
- symbol: Si # 53
  coordinates: [  0.5164427000000000,  0.8247687700000000,  0.3181692900000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.4835573000000000,  0.3247687700000000,  0.1818307100000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.4835573000000000,  0.1752312300000000,  0.6818307100000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.5164427000000000,  0.6752312300000000,  0.8181692900000000 ]
  mass: 28.085500
- symbol: Si # 57
  coordinates: [  0.6745445000000000,  0.8267082400000000,  0.3344943700000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.3254555000000000,  0.3267082400000000,  0.1655056300000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.3254555000000000,  0.1732917600000000,  0.6655056300000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.6745445000000000,  0.6732917600000000,  0.8344943700000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.7140056200000000,  0.3229439200000000,  0.4623783900000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.2859943800000000,  0.8229439200000001,  0.0376216100000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.2859943800000000,  0.6770560799999999,  0.5376216100000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.7140056200000000,  0.1770560800000000,  0.9623783900000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.8638773300000000,  0.2042796800000000,  0.4788970000000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.1361226700000000,  0.7042796800000000,  0.0211030000000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.1361226700000000,  0.7957203200000000,  0.5211030000000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.8638773300000000,  0.2957203200000000,  0.9788970000000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.9073084200000000,  0.7037207100000000,  0.6074223399999999 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.0926915800000000,  0.2037207100000000,  0.8925776600000001 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.0926915800000000,  0.2962792900000000,  0.3925776600000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.9073084200000000,  0.7962792900000000,  0.1074223400000000 ]
  mass: 28.085500
- symbol: Ba # 73
  coordinates: [  0.5925359000000000,  0.7508014000000000,  0.0646911200000000 ]
  mass: 137.327000
- symbol: Ba # 74
  coordinates: [  0.4074641000000000,  0.2508014000000000,  0.4353088800000000 ]
  mass: 137.327000
- symbol: Ba # 75
  coordinates: [  0.4074641000000000,  0.2491986000000000,  0.9353088800000000 ]
  mass: 137.327000
- symbol: Ba # 76
  coordinates: [  0.5925359000000000,  0.7491986000000000,  0.5646911200000000 ]
  mass: 137.327000
- symbol: Ba # 77
  coordinates: [  0.7738788800000000,  0.2967482200000000,  0.2063631200000000 ]
  mass: 137.327000
- symbol: Ba # 78
  coordinates: [  0.2261211200000000,  0.7967482200000000,  0.2936368800000000 ]
  mass: 137.327000
- symbol: Ba # 79
  coordinates: [  0.2261211200000000,  0.7032517800000000,  0.7936368800000000 ]
  mass: 137.327000
- symbol: Ba # 80
  coordinates: [  0.7738788800000000,  0.2032517800000000,  0.7063631200000000 ]
  mass: 137.327000
- symbol: Ba # 81
  coordinates: [  0.9488620900000000,  0.7236006300000000,  0.3430747100000000 ]
  mass: 137.327000
- symbol: Ba # 82
  coordinates: [  0.0511379100000000,  0.2236006300000000,  0.1569252900000000 ]
  mass: 137.327000
- symbol: Ba # 83
  coordinates: [  0.0511379100000000,  0.2763993700000000,  0.6569252900000000 ]
  mass: 137.327000
- symbol: Ba # 84
  coordinates: [  0.9488620900000000,  0.7763993700000000,  0.8430747100000000 ]
  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

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