Materials id 557189 / LiPO3 / P2/c (13)

Phonon band structure

../../_images/mp-557189-band.png

Phonon DOS

../../_images/mp-557189-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557189-tprops.png

POSCAR.yaml

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

lattice:
- [    13.1386172699999992,     0.0000000000000000,    -0.0361715000000000 ] # a
- [     0.0000000000000000,     5.4036026000000001,     0.0000000000000000 ] # b
- [   -10.4900851999999993,     0.0000000000000000,    16.3315099299999993 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.3819040800000000,  0.4876382100000000,  0.4422282500000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3819040800000000,  0.5123617900000000,  0.9422282500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6180959200000000,  0.5123617900000000,  0.5577717500000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.9908998600000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.3543950900000000,  0.5227370200000000,  0.6749343100000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5000000000000000,  0.9590071700000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3543950900000000,  0.4772629800000000,  0.1749343100000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.6180959200000000,  0.4876382100000000,  0.0577717500000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.1178621800000000,  0.4715723300000000,  0.5584517200000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0000000000000000,  0.0091001400000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.5000000000000000,  0.0409928300000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1178621800000000,  0.5284276700000000,  0.0584517200000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1453074000000000,  0.5039344200000000,  0.8266234700000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.1453074000000000,  0.4960655800000000,  0.3266234700000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.8546926000000000,  0.4960655800000000,  0.1733765300000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8821378200000000,  0.5284276700000000,  0.4415482800000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.6456049100000000,  0.5227370200000000,  0.8250656900000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.8546926000000000,  0.5039344200000000,  0.6733765300000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6456049100000000,  0.4772629800000000,  0.3250656900000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.8821378200000000,  0.4715723300000000,  0.9415482800000000 ]
  mass: 6.941000
- symbol: P  # 21
  coordinates: [  0.1362115800000000,  0.1750820700000000,  0.1826945300000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.3266584900000000,  0.1914455700000000,  0.7939902900000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.5232683600000000,  0.8467833700000000,  0.8981179300000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.7291176000000000,  0.8074979300000000,  0.4906083900000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.2708824000000000,  0.8074979300000000,  0.0093916100000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.4767316400000000,  0.8467833700000000,  0.6018820700000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.0646183600000000,  0.8411336500000000,  0.4173753900000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.8637884200000000,  0.8249179300000000,  0.8173054700000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.6733415100000000,  0.8085544300000000,  0.2060097100000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.7291176000000000,  0.1925020700000000,  0.9906083900000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.8637884200000000,  0.1750820700000000,  0.3173054700000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.5232683600000000,  0.1532166300000000,  0.3981179300000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.4767316400000000,  0.1532166300000000,  0.1018820700000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.1362115800000000,  0.8249179300000000,  0.6826945300000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.6733415100000000,  0.1914455700000000,  0.7060097100000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.9353816400000000,  0.8411336500000000,  0.0826246100000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.3266584900000000,  0.8085544300000000,  0.2939902900000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.2708824000000000,  0.1925020700000000,  0.5093916100000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.0646183600000000,  0.1588663500000000,  0.9173753900000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.9353816400000000,  0.1588663500000000,  0.5826246100000000 ]
  mass: 30.973762
- symbol: O  # 41
  coordinates: [  0.7965206200000000,  0.3482212600000000,  0.3385971900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2637736300000000,  0.3232979500000000,  0.5745814600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1953024400000000,  0.9387400800000000,  0.4886049800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2395811800000000,  0.6715359600000000,  0.9331924900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9689649800000000,  0.6419695399999999,  0.0452589600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9024707300000000,  0.7448802000000000,  0.7609597100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7604188200000001,  0.3284640400000000,  0.0668075100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0310350200000000,  0.3580304600000000,  0.9547410400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4053012300000000,  0.9149098000000000,  0.0466688400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7101974000000000,  0.6400186600000000,  0.1625453400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6143279100000000,  0.0537062300000000,  0.1502019100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9373208000000000,  0.7855412899999999,  0.1590819000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2898026000000000,  0.3599813400000000,  0.8374546600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4714641300000000,  0.3551177600000000,  0.0475789900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0310350200000000,  0.6419695399999999,  0.4547410400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2034793800000000,  0.3482212600000000,  0.1614028100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5916580900000000,  0.2827957200000000,  0.7323939100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5600466500000000,  0.7983598900000000,  0.8384779600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7101974000000000,  0.3599813400000000,  0.6625453400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7965206200000000,  0.6517787400000000,  0.8385971900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5946987700000000,  0.9149098000000000,  0.4533311600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3856720900000000,  0.9462937700000000,  0.8497980900000000 ]
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- symbol: O  # 63
  coordinates: [  0.4399533500000000,  0.2016401100000000,  0.1615220400000000 ]
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- symbol: O  # 64
  coordinates: [  0.2395811800000000,  0.3284640400000000,  0.4331924900000000 ]
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- symbol: O  # 65
  coordinates: [  0.5946987700000000,  0.0850902000000000,  0.9533311600000000 ]
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- symbol: O  # 66
  coordinates: [  0.1953024400000000,  0.0612599200000000,  0.9886049800000000 ]
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- symbol: O  # 67
  coordinates: [  0.9814122700000000,  0.9186540500000000,  0.9024802900000000 ]
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  coordinates: [  0.7604188200000001,  0.6715359600000000,  0.5668075100000000 ]
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  coordinates: [  0.0185877300000000,  0.9186540500000000,  0.5975197100000000 ]
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  coordinates: [  0.9373208000000000,  0.2144587100000000,  0.6590819000000000 ]
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- symbol: O  # 71
  coordinates: [  0.0626792000000000,  0.7855412899999999,  0.3409181000000000 ]
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- symbol: O  # 72
  coordinates: [  0.2898026000000000,  0.6400186600000000,  0.3374546600000000 ]
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- symbol: O  # 73
  coordinates: [  0.0626792000000000,  0.2144587100000000,  0.8409181000000000 ]
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- symbol: O  # 74
  coordinates: [  0.3856720900000000,  0.0537062300000000,  0.3497980900000000 ]
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- symbol: O  # 75
  coordinates: [  0.5600466500000000,  0.2016401100000000,  0.3384779600000000 ]
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- symbol: O  # 76
  coordinates: [  0.0185877300000000,  0.0813459500000000,  0.0975197100000000 ]
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  coordinates: [  0.0975292700000000,  0.2551198000000000,  0.2390402900000000 ]
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- symbol: O  # 78
  coordinates: [  0.8046975600000000,  0.9387400800000000,  0.0113950200000000 ]
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- symbol: O  # 79
  coordinates: [  0.2068195500000000,  0.0844732300000000,  0.7144258500000000 ]
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- symbol: O  # 80
  coordinates: [  0.6143279100000000,  0.9462937700000000,  0.6502019100000000 ]
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- symbol: O  # 81
  coordinates: [  0.8046975600000000,  0.0612599200000000,  0.5113950200000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.7931804500000000,  0.0844732300000000,  0.7855741500000000 ]
  mass: 15.999400
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  coordinates: [  0.5916580900000000,  0.7172042800000000,  0.2323939100000000 ]
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- symbol: O  # 84
  coordinates: [  0.2637736300000000,  0.6767020500000001,  0.0745814600000000 ]
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  coordinates: [  0.4714641300000000,  0.6448822400000001,  0.5475789900000000 ]
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- symbol: O  # 86
  coordinates: [  0.4399533500000000,  0.7983598900000000,  0.6615220400000000 ]
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- symbol: O  # 87
  coordinates: [  0.2034793800000000,  0.6517787400000000,  0.6614028100000000 ]
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- symbol: O  # 88
  coordinates: [  0.7362263700000000,  0.3232979500000000,  0.9254185400000000 ]
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- symbol: O  # 89
  coordinates: [  0.5285358700000000,  0.6448822400000001,  0.9524210100000000 ]
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  coordinates: [  0.7931804500000000,  0.9155267700000000,  0.2855741500000000 ]
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- symbol: O  # 91
  coordinates: [  0.2068195500000000,  0.9155267700000000,  0.2144258500000000 ]
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- symbol: O  # 92
  coordinates: [  0.9689649800000000,  0.3580304600000000,  0.5452589600000000 ]
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- symbol: O  # 93
  coordinates: [  0.9814122700000000,  0.0813459500000000,  0.4024802900000000 ]
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- symbol: O  # 94
  coordinates: [  0.7362263700000000,  0.6767020500000001,  0.4254185400000000 ]
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- symbol: O  # 95
  coordinates: [  0.4053012300000000,  0.0850902000000000,  0.5466688400000000 ]
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- symbol: O  # 96
  coordinates: [  0.5285358700000000,  0.3551177600000000,  0.4524210100000000 ]
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- symbol: O  # 97
  coordinates: [  0.4083419100000000,  0.7172042800000000,  0.2676060900000000 ]
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- symbol: O  # 98
  coordinates: [  0.0975292700000000,  0.7448802000000000,  0.7390402900000000 ]
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- symbol: O  # 99
  coordinates: [  0.9024707300000000,  0.2551198000000000,  0.2609597100000000 ]
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- symbol: O  # 100
  coordinates: [  0.4083419100000000,  0.2827957200000000,  0.7676060900000000 ]
  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

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