Materials id 14646 / Li2Mg2(SO4)3 / Pbcn (60)

Phonon band structure

../../_images/mp-14646-band.png

Phonon DOS

../../_images/mp-14646-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14646-tprops.png

POSCAR.yaml

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

lattice:
- [    12.1541949599999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5520334899999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.7130160900000000 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.6807749200000000,  0.2855746200000000,  0.7770272600000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3192250800000000,  0.2855746200000000,  0.7229727400000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.8192250800000000,  0.2144253800000000,  0.2770272600000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1807749200000000,  0.2144253800000000,  0.2229727400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.3192250800000000,  0.7144253800000000,  0.2229727400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6807749200000000,  0.7144253800000000,  0.2770272600000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.1807749200000000,  0.7855746200000000,  0.7229727400000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.8192250800000000,  0.7855746200000000,  0.7770272600000000 ]
  mass: 6.941000
- symbol: O  # 9
  coordinates: [  0.6819085900000000,  0.3328088500000000,  0.2571968500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7769417300000000,  0.1699698200000000,  0.4850857000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2230582700000000,  0.1699698200000000,  0.0149143000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7230582700000000,  0.3300301800000000,  0.9850857000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2769417300000000,  0.3300301800000000,  0.5149143000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2230582700000000,  0.8300301800000000,  0.5149143000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7769417300000000,  0.8300301800000000,  0.9850857000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2769417300000000,  0.6699698200000000,  0.0149143000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7230582700000000,  0.6699698200000000,  0.4850857000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9645999000000000,  0.1483041000000000,  0.5688321200000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0354001000000000,  0.1483041000000000,  0.9311678799999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5354001000000000,  0.3516959000000000,  0.0688321200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4645999000000000,  0.3516959000000000,  0.4311678800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0354001000000000,  0.8516959000000000,  0.4311678800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9645999000000000,  0.8516959000000000,  0.0688321200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4645999000000000,  0.6483041000000000,  0.9311678799999999 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5354001000000000,  0.6483041000000000,  0.5688321200000001 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8180914100000000,  0.1671911500000000,  0.7571968500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1819085900000000,  0.8328088500000000,  0.2428031500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3180914100000000,  0.3328088500000000,  0.2428031500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5788832900000001,  0.1512460500000000,  0.6682590700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4211167100000000,  0.1512460500000000,  0.8317409300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9211167099999999,  0.3487539500000000,  0.1682590700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0788832900000000,  0.3487539500000000,  0.3317409300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4211167100000000,  0.8487539500000000,  0.3317409300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5788832900000001,  0.8487539500000000,  0.1682590700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0788832900000000,  0.6512460500000000,  0.8317409300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9211167099999999,  0.6512460500000000,  0.6682590700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5627061700000000,  0.9533768300000000,  0.8593586800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4372938300000000,  0.9533768300000000,  0.6406413200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9372938300000000,  0.5466231700000000,  0.3593586800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0627061700000000,  0.5466231700000000,  0.1406413200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4372938300000000,  0.0466231700000000,  0.1406413200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5627061700000000,  0.0466231700000000,  0.3593586800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0627061700000000,  0.4533768300000000,  0.6406413200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9372938300000000,  0.4533768300000000,  0.8593586800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6601224400000000,  0.4322645600000000,  0.6075447500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3398775600000000,  0.4322645600000000,  0.8924552500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8398775600000000,  0.0677354400000000,  0.1075447500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1601224400000000,  0.0677354400000000,  0.3924552500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3398775600000000,  0.5677354400000000,  0.3924552500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6601224400000000,  0.5677354400000000,  0.1075447500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1601224400000000,  0.9322645600000000,  0.8924552500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8398775600000000,  0.9322645600000000,  0.6075447500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6819085900000000,  0.6671911500000000,  0.7571968500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3180914100000000,  0.6671911500000000,  0.7428031500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8180914100000000,  0.8328088500000000,  0.2571968500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1819085900000000,  0.1671911500000000,  0.7428031500000000 ]
  mass: 15.999400
- symbol: Mg # 57
  coordinates: [  0.3893349500000000,  0.2460793700000000,  0.0414245500000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.6106650500000000,  0.2460793700000000,  0.4585754500000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.8893349500000000,  0.2539206300000000,  0.9585754500000000 ]
  mass: 24.305000
- symbol: Mg # 60
  coordinates: [  0.1106650500000000,  0.2539206300000000,  0.5414245500000000 ]
  mass: 24.305000
- symbol: Mg # 61
  coordinates: [  0.3893349500000000,  0.7539206300000000,  0.5414245500000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.6106650500000000,  0.7539206300000000,  0.9585754500000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.1106650500000000,  0.7460793700000000,  0.0414245500000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.8893349500000000,  0.7460793700000000,  0.4585754500000000 ]
  mass: 24.305000
- symbol: S  # 65
  coordinates: [  0.5000000000000000,  0.9529512999999999,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.0000000000000000,  0.5470487000000001,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.6484857200000000,  0.6049474400000000,  0.6046579000000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.0000000000000000,  0.4529513000000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.5000000000000000,  0.0470487000000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.3515142800000000,  0.6049474400000000,  0.8953421000000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.8515142800000000,  0.8950525600000000,  0.1046579000000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.1484857200000000,  0.8950525600000000,  0.3953421000000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.3515142800000000,  0.3950525600000000,  0.3953421000000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.6484857200000000,  0.3950525600000000,  0.1046579000000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.1484857200000000,  0.1049474400000000,  0.8953421000000000 ]
  mass: 32.065000
- symbol: S  # 76
  coordinates: [  0.8515142800000000,  0.1049474400000000,  0.6046579000000000 ]
  mass: 32.065000
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

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