Materials id 4657 / Li5GaO4 / bdt

Phonon band structure

../../_images/mp-4657-band.png

Phonon DOS

../../_images/mp-4657-dos.png

Thermal properties at constant volume

../../_images/mp-4657-tprops.png

POSCAR.yaml

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

lattice:
- [     9.0517161399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.1449353400000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.1226027999999992 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.8965901500000000,  0.8427042200000000,  0.8812833500000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3965901500000000,  0.6572957800000000,  0.1187166500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6034098500000000,  0.1572957800000000,  0.3812833500000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1034098500000000,  0.3427042200000000,  0.6187166500000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.1034098500000000,  0.1572957800000000,  0.1187166500000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6034098500000000,  0.3427042200000000,  0.8812833500000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3965901500000000,  0.8427042200000000,  0.6187166500000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.8965901500000000,  0.6572957800000000,  0.3812833500000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8961169900000000,  0.1466987500000000,  0.6267247400000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.3961169900000000,  0.3533012500000000,  0.3732752600000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6038830100000000,  0.8533012500000000,  0.1267247400000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1038830100000000,  0.6466987500000000,  0.8732752600000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1038830100000000,  0.8533012500000000,  0.3732752600000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.6038830100000000,  0.6466987500000000,  0.6267247400000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.3961169900000000,  0.1466987500000000,  0.8732752600000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8961169900000000,  0.3533012500000000,  0.1267247400000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.8593669800000000,  0.1065321000000000,  0.8887761300000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.3593669800000000,  0.3934679000000000,  0.1112238700000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6406330200000000,  0.8934679000000000,  0.3887761300000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.8358512400000000,  0.6201185200000000,  0.1072482900000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.1406330200000000,  0.8934679000000000,  0.1112238700000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.6406330200000000,  0.6065321000000000,  0.8887761300000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.3593669800000000,  0.1065321000000000,  0.6112238700000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.8593669800000000,  0.3934679000000000,  0.3887761300000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.8728629600000000,  0.6207221800000000,  0.6461760800000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.3728629600000000,  0.8792778200000000,  0.3538239200000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.6271370400000000,  0.3792778200000000,  0.1461760800000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.1271370400000000,  0.1207221800000000,  0.8538239200000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.1271370400000000,  0.3792778200000000,  0.3538239200000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.6271370400000000,  0.1207221800000000,  0.6461760800000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.3728629600000000,  0.6207221800000000,  0.8538239200000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.8728629600000000,  0.8792778200000000,  0.1461760800000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.8358512400000000,  0.8798814800000000,  0.6072482900000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.3358512400000000,  0.6201185200000000,  0.3927517100000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.6641487600000000,  0.1201185200000000,  0.1072482900000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.1641487600000000,  0.3798814800000000,  0.8927517100000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.1641487600000000,  0.1201185200000000,  0.3927517100000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.6641487600000000,  0.3798814800000000,  0.6072482900000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.3358512400000000,  0.8798814800000000,  0.8927517100000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.1406330200000000,  0.6065321000000000,  0.6112238700000000 ]
  mass: 6.941000
- symbol: O  # 41
  coordinates: [  0.7613260200000000,  0.2543440600000000,  0.7507621400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2613260200000000,  0.2456559400000000,  0.2492378600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7386739800000000,  0.7456559400000000,  0.2507621400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2386739800000000,  0.7543440600000000,  0.7492378600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2386739800000000,  0.7456559400000000,  0.2492378600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7386739800000000,  0.7543440600000000,  0.7507621400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2613260200000000,  0.2543440600000000,  0.7492378600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7613260200000000,  0.2456559400000000,  0.2507621400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7553238000000000,  0.4658145500000000,  0.9918973600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2553238000000000,  0.0341854500000000,  0.0081026400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7446762000000000,  0.5341854500000000,  0.4918973600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2446762000000000,  0.9658145500000000,  0.5081026400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2446762000000000,  0.5341854500000000,  0.0081026400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7446762000000000,  0.9658145500000000,  0.9918973600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2553238000000000,  0.4658145500000000,  0.5081026400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7553238000000000,  0.0341854500000000,  0.4918973600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0008967600000000,  0.2555810000000000,  0.9672032200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5008967600000001,  0.2444190000000000,  0.0327967800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4991032400000000,  0.7444190000000001,  0.4672032200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9991032399999999,  0.7555809999999999,  0.5327967800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0138484700000000,  0.0048973700000000,  0.2495554800000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4991032400000000,  0.7555809999999999,  0.9672032200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5008967600000001,  0.2555810000000000,  0.5327967800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0008967600000000,  0.2444190000000000,  0.4672032200000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0138484700000000,  0.4951026300000000,  0.7495554800000001 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5138484700000000,  0.0048973700000000,  0.2504445200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4861515300000000,  0.5048973700000000,  0.2495554800000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9861515300000000,  0.9951026300000000,  0.7504445199999999 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.9861515300000000,  0.5048973700000000,  0.2504445200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.4861515300000000,  0.9951026300000000,  0.7495554800000001 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.5138484700000000,  0.4951026300000000,  0.7504445199999999 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.9991032399999999,  0.7444190000000001,  0.0327967800000000 ]
  mass: 15.999400
- symbol: Ga # 73
  coordinates: [  0.8827912200000000,  0.3825484100000000,  0.8544812000000001 ]
  mass: 69.723000
- symbol: Ga # 74
  coordinates: [  0.3827912200000000,  0.1174515900000000,  0.1455188000000000 ]
  mass: 69.723000
- symbol: Ga # 75
  coordinates: [  0.6172087800000000,  0.6174515900000001,  0.3544812000000000 ]
  mass: 69.723000
- symbol: Ga # 76
  coordinates: [  0.1172087800000000,  0.8825484099999999,  0.6455187999999999 ]
  mass: 69.723000
- symbol: Ga # 77
  coordinates: [  0.1172087800000000,  0.6174515900000001,  0.1455188000000000 ]
  mass: 69.723000
- symbol: Ga # 78
  coordinates: [  0.6172087800000000,  0.8825484099999999,  0.8544812000000001 ]
  mass: 69.723000
- symbol: Ga # 79
  coordinates: [  0.3827912200000000,  0.3825484100000000,  0.6455187999999999 ]
  mass: 69.723000
- symbol: Ga # 80
  coordinates: [  0.8827912200000000,  0.1174515900000000,  0.3544812000000000 ]
  mass: 69.723000
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

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