mp-5832-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3867447999999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.7938712999999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.7500427999999992 ] # c
points:
- symbol: Li # 1
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mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.0000000000000000, 0.7605717500000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.5000000000000000, 0.2605717500000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0000000000000000, 0.2394282500000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: O # 9
coordinates: [ 0.8577893800000000, 0.5071180300000000, 0.3333417600000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3577893800000000, 0.9928819700000000, 0.6666582400000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6422106200000000, 0.9928819700000000, 0.8333417600000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1422106200000000, 0.5071180300000000, 0.1666582400000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1422106200000000, 0.4928819700000000, 0.6666582400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6422106200000000, 0.0071180300000000, 0.3333417600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3577893800000000, 0.0071180300000000, 0.1666582400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8577893800000000, 0.4928819700000000, 0.8333417600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8551601700000000, 0.5820321100000000, 0.0911215100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3551601700000000, 0.9179678900000000, 0.9088784900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6448398300000000, 0.9179678900000000, 0.5911215100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1448398300000000, 0.5820321100000000, 0.4088784900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1448398300000000, 0.4179678900000000, 0.9088784900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6448398300000000, 0.0820321100000000, 0.0911215100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3551601700000000, 0.0820321100000000, 0.4088784900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8551601700000000, 0.4179678900000000, 0.5911215100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5013330900000000, 0.6402316800000000, 0.4025737700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0013330900000000, 0.8597683200000000, 0.5974262299999999 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9986669100000000, 0.8597683200000000, 0.9025737700000001 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4986669100000000, 0.6402316800000000, 0.0974262300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4986669100000000, 0.3597683200000000, 0.5974262299999999 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9986669100000000, 0.1402316800000000, 0.4025737700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0013330900000000, 0.1402316800000000, 0.0974262300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5013330900000000, 0.3597683200000000, 0.9025737700000001 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8619780600000000, 0.6701991600000000, 0.3288105500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3619780600000000, 0.8298008400000000, 0.6711894500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6380219400000000, 0.8298008400000000, 0.8288105500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1380219400000000, 0.6701991600000000, 0.1711894500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1380219400000000, 0.3298008400000000, 0.6711894500000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6380219400000000, 0.1701991600000000, 0.3288105500000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3619780600000000, 0.1701991600000000, 0.1711894500000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8619780600000000, 0.3298008400000000, 0.8288105500000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.8015698500000000, 0.7511982900000000, 0.0645659400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3015698500000000, 0.7488017100000000, 0.9354340600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6984301500000000, 0.7488017100000000, 0.5645659400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1984301500000000, 0.7511982900000000, 0.4354340600000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1984301500000000, 0.2488017100000000, 0.9354340600000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6984301500000000, 0.2511982900000000, 0.0645659400000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.3015698500000000, 0.2511982900000000, 0.4354340600000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.8015698500000000, 0.2488017100000000, 0.5645659400000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8118040399999999, 0.8506371700000001, 0.3461132400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.3118040400000000, 0.6493628299999999, 0.6538867600000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.6881959600000001, 0.6493628299999999, 0.8461132400000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1881959600000000, 0.8506371700000001, 0.1538867600000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1881959600000000, 0.1493628300000000, 0.6538867600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.6881959600000001, 0.3506371700000000, 0.3461132400000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.3118040400000000, 0.3506371700000000, 0.1538867600000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.8118040399999999, 0.1493628300000000, 0.8461132400000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.7056526900000000, 0.9118277600000000, 0.0878794700000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.2056526900000000, 0.5881722400000000, 0.9121205300000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.7943473100000000, 0.5881722400000000, 0.5878794700000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.2943473100000000, 0.9118277600000000, 0.4121205300000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.2943473100000000, 0.0881722400000000, 0.9121205300000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.7943473100000000, 0.4118277600000000, 0.0878794700000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.2056526900000000, 0.4118277600000000, 0.4121205300000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.7056526900000000, 0.0881722400000000, 0.5878794700000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.5000000000000000, 0.5144028700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.0000000000000000, 0.9855971300000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.5000000000000000, 0.4855971300000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.0000000000000000, 0.0144028700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: Ge # 69
coordinates: [ 0.7138556900000000, 0.6556088100000000, 0.0283689800000000 ]
mass: 72.640000
- symbol: Ge # 70
coordinates: [ 0.2138556900000000, 0.8443911900000000, 0.9716310200000000 ]
mass: 72.640000
- symbol: Ge # 71
coordinates: [ 0.7861443100000000, 0.8443911900000000, 0.5283689800000000 ]
mass: 72.640000
- symbol: Ge # 72
coordinates: [ 0.2861443100000000, 0.6556088100000000, 0.4716310200000000 ]
mass: 72.640000
- symbol: Ge # 73
coordinates: [ 0.2861443100000000, 0.3443911900000000, 0.9716310200000000 ]
mass: 72.640000
- symbol: Ge # 74
coordinates: [ 0.7861443100000000, 0.1556088100000000, 0.0283689800000000 ]
mass: 72.640000
- symbol: Ge # 75
coordinates: [ 0.2138556900000000, 0.1556088100000000, 0.4716310200000000 ]
mass: 72.640000
- symbol: Ge # 76
coordinates: [ 0.7138556900000000, 0.3443911900000000, 0.5283689800000000 ]
mass: 72.640000
- symbol: Ge # 77
coordinates: [ 0.7169921000000000, 0.6595485900000000, 0.4673369700000000 ]
mass: 72.640000
- symbol: Ge # 78
coordinates: [ 0.2169921000000000, 0.8404514100000000, 0.5326630300000000 ]
mass: 72.640000
- symbol: Ge # 79
coordinates: [ 0.7830079000000000, 0.8404514100000000, 0.9673369700000000 ]
mass: 72.640000
- symbol: Ge # 80
coordinates: [ 0.2830079000000000, 0.6595485900000000, 0.0326630300000000 ]
mass: 72.640000
- symbol: Ge # 81
coordinates: [ 0.2830079000000000, 0.3404514100000000, 0.5326630300000000 ]
mass: 72.640000
- symbol: Ge # 82
coordinates: [ 0.7830079000000000, 0.1595485900000000, 0.4673369700000000 ]
mass: 72.640000
- symbol: Ge # 83
coordinates: [ 0.2169921000000000, 0.1595485900000000, 0.0326630300000000 ]
mass: 72.640000
- symbol: Ge # 84
coordinates: [ 0.7169921000000000, 0.3404514100000000, 0.9673369700000000 ]
mass: 72.640000
- symbol: Ge # 85
coordinates: [ 0.7859390600000000, 0.9413374100000000, 0.2509335500000000 ]
mass: 72.640000
- symbol: Ge # 86
coordinates: [ 0.2859390600000000, 0.5586625900000000, 0.7490664500000001 ]
mass: 72.640000
- symbol: Ge # 87
coordinates: [ 0.7140609400000000, 0.5586625900000000, 0.7509335499999999 ]
mass: 72.640000
- symbol: Ge # 88
coordinates: [ 0.2140609400000000, 0.9413374100000000, 0.2490664500000000 ]
mass: 72.640000
- symbol: Ge # 89
coordinates: [ 0.2140609400000000, 0.0586625900000000, 0.7490664500000001 ]
mass: 72.640000
- symbol: Ge # 90
coordinates: [ 0.7140609400000000, 0.4413374100000000, 0.2509335500000000 ]
mass: 72.640000
- symbol: Ge # 91
coordinates: [ 0.2859390600000000, 0.4413374100000000, 0.2490664500000000 ]
mass: 72.640000
- symbol: Ge # 92
coordinates: [ 0.7859390600000000, 0.0586625900000000, 0.7509335499999999 ]
mass: 72.640000
- symbol: Ge # 93
coordinates: [ 0.5000000000000000, 0.9129142900000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 94
coordinates: [ 0.0000000000000000, 0.5870857100000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 95
coordinates: [ 0.5000000000000000, 0.0870857100000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 96
coordinates: [ 0.0000000000000000, 0.4129142900000000, 0.7500000000000000 ]
mass: 72.640000
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.