Materials id 4855 / Li2SeO4 / bdt

Phonon band structure

../../_images/mp-4855-band.png

Phonon DOS

../../_images/mp-4855-dos.png

Thermal properties at constant volume

../../_images/mp-4855-tprops.png

POSCAR.yaml

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

lattice:
- [    13.9960930000000001,    -0.0000000200000000,     0.0000000000000000 ] # a
- [    -6.9980464700000002,    12.1209720999999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.3389492300000008 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.1412812500000000,  0.4542941300000000,  0.7509891200000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5457058700000000,  0.6869871300000000,  0.7509891200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.3130128700000000,  0.8587187500000000,  0.7509891200000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1920520900000000,  0.2123725400000000,  0.9156775400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.7876274599999999,  0.9796795400000000,  0.9156775400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0203204600000000,  0.8079479100000000,  0.9156775400000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.4751156600000000,  0.1250790700000000,  0.7478996700000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.8749209300000000,  0.3500365900000000,  0.7478996700000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.6499634100000000,  0.5248843399999999,  0.7478996700000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.8582176800000000,  0.5415875999999999,  0.9187669900000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.4584124000000000,  0.3166300800000000,  0.9187669900000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.6833699200000000,  0.1417823200000000,  0.9187669900000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.8079479100000000,  0.7876274599999999,  0.0843224600000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.2123725400000000,  0.0203204600000000,  0.0843224600000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.9796795400000000,  0.1920520900000000,  0.0843224600000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8587187500000000,  0.5457058700000000,  0.2490108800000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.4542941300000000,  0.3130128700000000,  0.2490108800000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.6869871300000000,  0.1412812500000000,  0.2490108800000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.1417823200000000,  0.4584124000000000,  0.0812330100000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.5415875999999999,  0.6833699200000000,  0.0812330100000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.3166300800000000,  0.8582176800000000,  0.0812330100000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.5248843399999999,  0.8749209300000000,  0.2521003300000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.1250790700000000,  0.6499634100000000,  0.2521003300000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.3500365900000000,  0.4751156600000000,  0.2521003300000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.4746145800000000,  0.1209608000000000,  0.4176557900000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.8790392000000000,  0.3536537900000000,  0.4176557900000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.6463462100000000,  0.5253854200000000,  0.4176557900000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.5253854200000000,  0.8790392000000000,  0.5823442100000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.1209608000000000,  0.6463462100000000,  0.5823442100000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.3536537900000000,  0.4746145800000000,  0.5823442100000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.8084489900000000,  0.7917457300000000,  0.4145663400000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.2082542700000000,  0.0167032500000000,  0.4145663400000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.9832967500000001,  0.1915510100000000,  0.4145663400000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.1915510100000000,  0.2082542700000000,  0.5854336600000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.7917457300000000,  0.9832967500000001,  0.5854336600000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.0167032500000000,  0.8084489900000000,  0.5854336600000000 ]
  mass: 6.941000
- symbol: O  # 37
  coordinates: [  0.8754284800000000,  0.4126487600000000,  0.9356328300000000 ]
  mass: 15.999400
- symbol: O  # 38
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- symbol: O  # 39
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- symbol: O  # 40
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- symbol: O  # 42
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- symbol: O  # 54
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- symbol: O  # 55
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- symbol: O  # 56
  coordinates: [  0.2091906600000000,  0.0818890300000000,  0.8951264000000000 ]
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- symbol: O  # 57
  coordinates: [  0.9181109700000000,  0.1273016700000000,  0.8951264000000000 ]
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- symbol: O  # 58
  coordinates: [  0.4606350100000000,  0.8758573300000000,  0.7715402700000000 ]
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- symbol: O  # 59
  coordinates: [  0.1241426700000000,  0.5847776400000000,  0.7715402700000000 ]
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- symbol: O  # 60
  coordinates: [  0.5372202800000000,  0.1245715200000000,  0.9356328300000000 ]
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- symbol: O  # 61
  coordinates: [  0.5420951400000000,  0.7459820900000000,  0.2689661600000000 ]
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- symbol: O  # 62
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  coordinates: [  0.0037921900000000,  0.6786485300000000,  0.2480289500000000 ]
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- symbol: O  # 79
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  coordinates: [  0.8758573300000000,  0.4152223600000000,  0.2284597300000000 ]
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- symbol: O  # 81
  coordinates: [  0.5847776400000000,  0.4606350100000000,  0.2284597300000000 ]
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- symbol: O  # 82
  coordinates: [  0.1273016700000000,  0.2091906600000000,  0.1048736000000000 ]
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  coordinates: [  0.6584770100000000,  0.6704588600000000,  0.4186377200000000 ]
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- symbol: O  # 99
  coordinates: [  0.3295411400000000,  0.9880181300000000,  0.4186377200000000 ]
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- symbol: O  # 100
  coordinates: [  0.7485557000000000,  0.2060316600000000,  0.4382069300000000 ]
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- symbol: O  # 101
  coordinates: [  0.3415229900000000,  0.3295411400000000,  0.5813622800000000 ]
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- symbol: O  # 102
  coordinates: [  0.6704588600000000,  0.0119818700000000,  0.5813622800000000 ]
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- symbol: O  # 103
  coordinates: [  0.2060316600000000,  0.4574760000000000,  0.5617930700000000 ]
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- symbol: O  # 104
  coordinates: [  0.5425240000000000,  0.7485557000000000,  0.5617930700000000 ]
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- symbol: O  # 105
  coordinates: [  0.2514443000000000,  0.7939683400000001,  0.5617930700000000 ]
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- symbol: O  # 106
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- symbol: O  # 107
  coordinates: [  0.4574760000000000,  0.2514443000000000,  0.4382069300000000 ]
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- symbol: O  # 108
  coordinates: [  0.8705536100000000,  0.7912381900000000,  0.6022995000000000 ]
  mass: 15.999400
- symbol: Se # 109
  coordinates: [  0.4689666400000000,  0.1206015800000000,  0.0831253900000000 ]
  mass: 78.960000
- symbol: Se # 110
  coordinates: [  0.6816983900000000,  0.1356333100000000,  0.5835412800000001 ]
  mass: 78.960000
- symbol: Se # 111
  coordinates: [  0.4539349200000000,  0.3183016100000000,  0.5835412800000001 ]
  mass: 78.960000
- symbol: Se # 112
  coordinates: [  0.8643666900000000,  0.5460650800000000,  0.5835412800000001 ]
  mass: 78.960000
- symbol: Se # 113
  coordinates: [  0.6516349400000000,  0.5310333600000000,  0.0831253900000000 ]
  mass: 78.960000
- symbol: Se # 114
  coordinates: [  0.8793984200000000,  0.3483650600000000,  0.0831253900000000 ]
  mass: 78.960000
- symbol: Se # 115
  coordinates: [  0.1356333100000000,  0.4539349200000000,  0.4164587200000000 ]
  mass: 78.960000
- symbol: Se # 116
  coordinates: [  0.3483650600000000,  0.4689666400000000,  0.9168746100000000 ]
  mass: 78.960000
- symbol: Se # 117
  coordinates: [  0.1206015800000000,  0.6516349400000000,  0.9168746100000000 ]
  mass: 78.960000
- symbol: Se # 118
  coordinates: [  0.5310333600000000,  0.8793984200000000,  0.9168746100000000 ]
  mass: 78.960000
- symbol: Se # 119
  coordinates: [  0.3183016100000000,  0.8643666900000000,  0.4164587200000000 ]
  mass: 78.960000
- symbol: Se # 120
  coordinates: [  0.5460650800000000,  0.6816983900000000,  0.4164587200000000 ]
  mass: 78.960000
- symbol: Se # 121
  coordinates: [  0.8022999800000000,  0.7872682500000000,  0.7497920500000000 ]
  mass: 78.960000
- symbol: Se # 122
  coordinates: [  0.0150317200000000,  0.8022999800000000,  0.2502079500000000 ]
  mass: 78.960000
- symbol: Se # 123
  coordinates: [  0.7872682500000000,  0.9849682800000000,  0.2502079500000000 ]
  mass: 78.960000
- symbol: Se # 124
  coordinates: [  0.1977000200000000,  0.2127317500000000,  0.2502079500000000 ]
  mass: 78.960000
- symbol: Se # 125
  coordinates: [  0.9849682800000000,  0.1977000200000000,  0.7497920500000000 ]
  mass: 78.960000
- symbol: Se # 126
  coordinates: [  0.2127317500000000,  0.0150317200000000,  0.7497920500000000 ]
  mass: 78.960000
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
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126

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