Materials id 6175 / BaLi2P2O7 / bdt

Phonon band structure

../../_images/mp-6175-band.png

Phonon DOS

../../_images/mp-6175-dos.png

Thermal properties at constant volume

../../_images/mp-6175-tprops.png

POSCAR.yaml

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

lattice:
- [     7.0735860800000001,     0.0000000000000000,    -0.0047892000000000 ] # a
- [     0.0000000000000000,    12.1063568499999992,     0.0000000000000000 ] # b
- [    -0.1680327500000000,     0.0000000000000000,    13.8375596600000002 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5000000000000000,  0.2661907900000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5000000000000000,  0.7338092100000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.7319688100000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5000000000000000,  0.2680311900000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.4632373100000000,  0.2666036400000000,  0.4903671400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5367626900000000,  0.2666036400000000,  0.0096328600000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5367626900000000,  0.7333963600000000,  0.5096328600000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4632373100000000,  0.7333963600000000,  0.9903671400000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.0000000000000000,  0.7661907900000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.0000000000000000,  0.2338092100000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.0000000000000000,  0.2319688100000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.0000000000000000,  0.7680311900000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.9632373100000000,  0.7666036400000000,  0.4903671400000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.0367626900000000,  0.7666036400000000,  0.0096328600000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.0367626900000000,  0.2333963600000000,  0.5096328600000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.9632373100000000,  0.2333963600000000,  0.9903671400000000 ]
  mass: 6.941000
- symbol: O  # 17
  coordinates: [  0.1200770100000000,  0.8870424900000000,  0.4359083800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8799229900000000,  0.8870424900000000,  0.0640916200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8799229900000000,  0.1129575100000000,  0.5640916200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1200770100000000,  0.1129575100000000,  0.9359083800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1717981700000000,  0.8902307200000000,  0.8007519900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8282018300000000,  0.8902307200000000,  0.6992480100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8282018300000000,  0.1097692800000000,  0.1992480100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1717981700000000,  0.1097692800000000,  0.3007519900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2406773100000000,  0.8741809300000000,  0.9803913300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7593226900000000,  0.8741809300000000,  0.5196086700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7593226900000000,  0.1258190700000000,  0.0196086700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2406773100000000,  0.1258190700000000,  0.4803913300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4984975500000000,  0.8252131000000000,  0.8651033800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5015024500000000,  0.8252131000000000,  0.6348966200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5015024500000000,  0.1747869000000000,  0.1348966200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4984975500000000,  0.1747869000000000,  0.3651033800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4131054400000000,  0.0204817500000000,  0.8785422899999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5868945600000000,  0.0204817500000000,  0.6214577100000001 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5868945600000000,  0.9795182500000000,  0.1214577100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4131054400000000,  0.9795182500000000,  0.3785422900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4127203700000000,  0.2281934600000000,  0.8882011900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5872796300000001,  0.2281934600000000,  0.6117988100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5872796300000001,  0.7718065400000000,  0.1117988100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4127203700000000,  0.7718065400000000,  0.3882011900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2180307700000000,  0.1352790700000000,  0.7589820200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7819692300000000,  0.1352790700000000,  0.7410179800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7819692300000000,  0.8647209300000001,  0.2410179800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2180307700000000,  0.8647209300000001,  0.2589820200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6200770100000000,  0.3870424900000000,  0.4359083800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3799229900000000,  0.3870424900000000,  0.0640916200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3799229900000000,  0.6129575100000000,  0.5640916200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6200770100000000,  0.6129575100000000,  0.9359083800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6717981700000000,  0.3902307200000000,  0.8007519900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3282018300000000,  0.3902307200000000,  0.6992480100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3282018300000000,  0.6097692800000000,  0.1992480100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6717981700000000,  0.6097692800000000,  0.3007519900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7406773100000000,  0.3741809300000000,  0.9803913300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2593226900000000,  0.3741809300000000,  0.5196086700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2593226900000000,  0.6258190700000000,  0.0196086700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7406773100000000,  0.6258190700000000,  0.4803913300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9984975500000000,  0.3252131000000000,  0.8651033800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0015024500000000,  0.3252131000000000,  0.6348966200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0015024500000000,  0.6747869000000000,  0.1348966200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9984975500000000,  0.6747869000000000,  0.3651033800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9131054400000000,  0.5204817500000000,  0.8785422899999999 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0868945600000000,  0.5204817500000000,  0.6214577100000001 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.0868945600000000,  0.4795182500000000,  0.1214577100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9131054400000000,  0.4795182500000000,  0.3785422900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9127203699999999,  0.7281934600000000,  0.8882011900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0872796300000000,  0.7281934600000000,  0.6117988100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0872796300000000,  0.2718065400000000,  0.1117988100000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9127203699999999,  0.2718065400000000,  0.3882011900000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7180307700000000,  0.6352790699999999,  0.7589820200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.2819692300000000,  0.6352790699999999,  0.7410179800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2819692300000000,  0.3647209300000000,  0.2410179800000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.7180307700000000,  0.3647209300000000,  0.2589820200000000 ]
  mass: 15.999400
- symbol: P  # 73
  coordinates: [  0.2809782500000000,  0.8680368700000000,  0.3648379000000000 ]
  mass: 30.973762
- symbol: P  # 74
  coordinates: [  0.7190217500000000,  0.8680368700000000,  0.1351621000000000 ]
  mass: 30.973762
- symbol: P  # 75
  coordinates: [  0.7190217500000000,  0.1319631300000000,  0.6351621000000000 ]
  mass: 30.973762
- symbol: P  # 76
  coordinates: [  0.2809782500000000,  0.1319631300000000,  0.8648379000000000 ]
  mass: 30.973762
- symbol: P  # 77
  coordinates: [  0.3221446700000000,  0.1045593700000000,  0.3805982900000000 ]
  mass: 30.973762
- symbol: P  # 78
  coordinates: [  0.6778553300000000,  0.1045593700000000,  0.1194017100000000 ]
  mass: 30.973762
- symbol: P  # 79
  coordinates: [  0.6778553300000000,  0.8954406300000000,  0.6194017100000000 ]
  mass: 30.973762
- symbol: P  # 80
  coordinates: [  0.3221446700000000,  0.8954406300000000,  0.8805982900000000 ]
  mass: 30.973762
- symbol: P  # 81
  coordinates: [  0.7809782500000000,  0.3680368700000000,  0.3648379000000000 ]
  mass: 30.973762
- symbol: P  # 82
  coordinates: [  0.2190217500000000,  0.3680368700000000,  0.1351621000000000 ]
  mass: 30.973762
- symbol: P  # 83
  coordinates: [  0.2190217500000000,  0.6319631300000000,  0.6351621000000000 ]
  mass: 30.973762
- symbol: P  # 84
  coordinates: [  0.7809782500000000,  0.6319631300000000,  0.8648379000000000 ]
  mass: 30.973762
- symbol: P  # 85
  coordinates: [  0.8221446700000000,  0.6045593700000000,  0.3805982900000000 ]
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- symbol: P  # 86
  coordinates: [  0.1778553300000000,  0.6045593700000000,  0.1194017100000000 ]
  mass: 30.973762
- symbol: P  # 87
  coordinates: [  0.1778553300000000,  0.3954406300000000,  0.6194017100000000 ]
  mass: 30.973762
- symbol: P  # 88
  coordinates: [  0.8221446700000000,  0.3954406300000000,  0.8805982900000000 ]
  mass: 30.973762
- symbol: Ba # 89
  coordinates: [  0.8173230900000000,  0.0274795500000000,  0.3792565700000000 ]
  mass: 137.327000
- symbol: Ba # 90
  coordinates: [  0.1826769100000000,  0.0274795500000000,  0.1207434300000000 ]
  mass: 137.327000
- symbol: Ba # 91
  coordinates: [  0.1826769100000000,  0.9725204500000000,  0.6207434300000000 ]
  mass: 137.327000
- symbol: Ba # 92
  coordinates: [  0.8173230900000000,  0.9725204500000000,  0.8792565700000000 ]
  mass: 137.327000
- symbol: Ba # 93
  coordinates: [  0.3173230900000000,  0.5274795500000000,  0.3792565700000000 ]
  mass: 137.327000
- symbol: Ba # 94
  coordinates: [  0.6826769100000000,  0.5274795500000000,  0.1207434300000000 ]
  mass: 137.327000
- symbol: Ba # 95
  coordinates: [  0.6826769100000000,  0.4725204500000000,  0.6207434300000000 ]
  mass: 137.327000
- symbol: Ba # 96
  coordinates: [  0.3173230900000000,  0.4725204500000000,  0.8792565700000000 ]
  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
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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