mp-4779-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.4541240099999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.4541240099999992, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.4391587099999992 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.3284402000000000, 0.3444198900000000, 0.6560094200000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.3444198900000000, 0.1715598000000000, 0.9060094200000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.1555801100000000, 0.3284402000000000, 0.4060094200000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.1715598000000000, 0.1555801100000000, 0.1560094200000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.6715598000000000, 0.3444198900000000, 0.1560094200000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.8284402000000000, 0.1555801100000000, 0.6560094200000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.8444198900000000, 0.3284402000000000, 0.9060094200000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.6555801100000000, 0.1715598000000000, 0.4060094200000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.8284402000000000, 0.8444198900000000, 0.1560094200000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.8444198900000000, 0.6715598000000000, 0.4060094200000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.6555801100000000, 0.8284402000000000, 0.9060094200000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.6715598000000000, 0.6555801100000000, 0.6560094200000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.1715598000000000, 0.8444198900000000, 0.6560094200000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.3284402000000000, 0.6555801100000000, 0.1560094200000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.3444198900000000, 0.8284402000000000, 0.4060094200000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.1555801100000000, 0.6715598000000000, 0.9060094200000000 ]
mass: 6.941000
- symbol: B # 17
coordinates: [ 0.8318169300000000, 0.5860731500000000, 0.0481851200000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.0860731500000000, 0.1681830700000000, 0.7981851200000000 ]
mass: 10.811000
- symbol: B # 19
coordinates: [ 0.4139268500000000, 0.3318169300000000, 0.2981851200000000 ]
mass: 10.811000
- symbol: B # 20
coordinates: [ 0.6681830700000000, 0.9139268500000000, 0.5481851200000000 ]
mass: 10.811000
- symbol: B # 21
coordinates: [ 0.6681830700000000, 0.0860731500000000, 0.0481851200000000 ]
mass: 10.811000
- symbol: B # 22
coordinates: [ 0.8318169300000000, 0.4139268500000000, 0.5481851200000000 ]
mass: 10.811000
- symbol: B # 23
coordinates: [ 0.5860731500000000, 0.3318169300000000, 0.7981851200000000 ]
mass: 10.811000
- symbol: B # 24
coordinates: [ 0.9139268500000000, 0.1681830700000000, 0.2981851200000000 ]
mass: 10.811000
- symbol: B # 25
coordinates: [ 0.6126419200000000, 0.5526635200000000, 0.9166096200000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.5526635200000000, 0.8873580800000000, 0.1666096200000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.4473364800000000, 0.1126419200000000, 0.1666096200000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.8873580800000000, 0.9473364800000000, 0.4166096200000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.3873580800000000, 0.5526635200000000, 0.4166096200000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.6126419200000000, 0.4473364800000000, 0.4166096200000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.0526635200000000, 0.6126419200000000, 0.1666096200000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.9473364800000000, 0.3873580800000000, 0.1666096200000000 ]
mass: 10.811000
- symbol: B # 33
coordinates: [ 0.3318169300000000, 0.0860731500000000, 0.5481851200000000 ]
mass: 10.811000
- symbol: B # 34
coordinates: [ 0.5860731500000000, 0.6681830700000000, 0.2981851200000000 ]
mass: 10.811000
- symbol: B # 35
coordinates: [ 0.9139268500000000, 0.8318169300000000, 0.7981851200000000 ]
mass: 10.811000
- symbol: B # 36
coordinates: [ 0.1681830700000000, 0.4139268500000000, 0.0481851200000000 ]
mass: 10.811000
- symbol: B # 37
coordinates: [ 0.1681830700000000, 0.5860731500000000, 0.5481851200000000 ]
mass: 10.811000
- symbol: B # 38
coordinates: [ 0.3318169300000000, 0.9139268500000000, 0.0481851200000000 ]
mass: 10.811000
- symbol: B # 39
coordinates: [ 0.0860731500000000, 0.8318169300000000, 0.2981851200000000 ]
mass: 10.811000
- symbol: B # 40
coordinates: [ 0.4139268500000000, 0.6681830700000000, 0.7981851200000000 ]
mass: 10.811000
- symbol: B # 41
coordinates: [ 0.1126419200000000, 0.0526635200000000, 0.4166096200000000 ]
mass: 10.811000
- symbol: B # 42
coordinates: [ 0.0526635200000000, 0.3873580800000000, 0.6666096200000000 ]
mass: 10.811000
- symbol: B # 43
coordinates: [ 0.9473364800000000, 0.6126419200000000, 0.6666096200000000 ]
mass: 10.811000
- symbol: B # 44
coordinates: [ 0.3873580800000000, 0.4473364800000000, 0.9166096200000000 ]
mass: 10.811000
- symbol: B # 45
coordinates: [ 0.8873580800000000, 0.0526635200000000, 0.9166096200000000 ]
mass: 10.811000
- symbol: B # 46
coordinates: [ 0.1126419200000000, 0.9473364800000000, 0.9166096200000000 ]
mass: 10.811000
- symbol: B # 47
coordinates: [ 0.5526635200000000, 0.1126419200000000, 0.6666096200000000 ]
mass: 10.811000
- symbol: B # 48
coordinates: [ 0.4473364800000000, 0.8873580800000000, 0.6666096200000000 ]
mass: 10.811000
- symbol: O # 49
coordinates: [ 0.7188482200000000, 0.6374950700000001, 0.9824134600000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6374950700000001, 0.7811517800000000, 0.2324134600000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.3625049300000000, 0.2188482200000000, 0.2324134600000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.7811517800000000, 0.8625049299999999, 0.4824134600000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.7811517800000000, 0.1374950700000000, 0.9824134600000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7188482200000000, 0.3625049300000000, 0.4824134600000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.1374950700000000, 0.7188482200000000, 0.2324134600000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.8625049299999999, 0.2811517800000000, 0.2324134600000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.9319589400000000, 0.6785121000000000, 0.0940724900000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.6785121000000000, 0.5680410600000000, 0.3440724900000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.3214879000000000, 0.4319589400000000, 0.3440724900000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.0680410600000000, 0.3214879000000000, 0.0940724900000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.5680410600000000, 0.1785121000000000, 0.0940724900000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.9319589400000000, 0.3214879000000000, 0.5940724900000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.6785121000000000, 0.4319589400000000, 0.8440724900000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.8214879000000000, 0.0680410600000000, 0.3440724900000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.8437200900000000, 0.4422224100000000, 0.0681287400000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.9422224100000000, 0.1562799100000000, 0.8181287400000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.5577775900000000, 0.3437200900000000, 0.3181287400000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.6562799100000000, 0.0577775900000000, 0.5681287400000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.6562799100000000, 0.9422224100000000, 0.0681287400000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.3437200900000000, 0.0577775900000000, 0.0681287400000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.4422224100000000, 0.3437200900000000, 0.8181287400000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.0577775900000000, 0.1562799100000000, 0.3181287400000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4971022800000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2471022800000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9971022800000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2471022800000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.2188482200000000, 0.1374950700000000, 0.4824134600000000 ]
mass: 15.999400
- symbol: O # 78
coordinates: [ 0.1374950700000000, 0.2811517800000000, 0.7324134600000000 ]
mass: 15.999400
- symbol: O # 79
coordinates: [ 0.8625049299999999, 0.7188482200000000, 0.7324134600000000 ]
mass: 15.999400
- symbol: O # 80
coordinates: [ 0.2811517800000000, 0.3625049300000000, 0.9824134600000000 ]
mass: 15.999400
- symbol: O # 81
coordinates: [ 0.2811517800000000, 0.6374950700000001, 0.4824134600000000 ]
mass: 15.999400
- symbol: O # 82
coordinates: [ 0.2188482200000000, 0.8625049299999999, 0.9824134600000000 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.6374950700000001, 0.2188482200000000, 0.7324134600000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.3625049300000000, 0.7811517800000000, 0.7324134600000000 ]
mass: 15.999400
- symbol: O # 85
coordinates: [ 0.4319589400000000, 0.1785121000000000, 0.5940724900000000 ]
mass: 15.999400
- symbol: O # 86
coordinates: [ 0.1785121000000000, 0.0680410600000000, 0.8440724900000000 ]
mass: 15.999400
- symbol: O # 87
coordinates: [ 0.8214879000000000, 0.9319589400000000, 0.8440724900000000 ]
mass: 15.999400
- symbol: O # 88
coordinates: [ 0.5680410600000000, 0.8214879000000000, 0.5940724900000000 ]
mass: 15.999400
- symbol: O # 89
coordinates: [ 0.0680410600000000, 0.6785121000000000, 0.5940724900000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.4319589400000000, 0.8214879000000000, 0.0940724900000000 ]
mass: 15.999400
- symbol: O # 91
coordinates: [ 0.1785121000000000, 0.9319589400000000, 0.3440724900000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.3214879000000000, 0.5680410600000000, 0.8440724900000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.3437200900000000, 0.9422224100000000, 0.5681287400000000 ]
mass: 15.999400
- symbol: O # 94
coordinates: [ 0.4422224100000000, 0.6562799100000000, 0.3181287400000000 ]
mass: 15.999400
- symbol: O # 95
coordinates: [ 0.0577775900000000, 0.8437200900000000, 0.8181287400000000 ]
mass: 15.999400
- symbol: O # 96
coordinates: [ 0.1562799100000000, 0.5577775900000000, 0.0681287400000000 ]
mass: 15.999400
- symbol: O # 97
coordinates: [ 0.1562799100000000, 0.4422224100000000, 0.5681287400000000 ]
mass: 15.999400
- symbol: O # 98
coordinates: [ 0.8437200900000000, 0.5577775900000000, 0.5681287400000000 ]
mass: 15.999400
- symbol: O # 99
coordinates: [ 0.9422224100000000, 0.8437200900000000, 0.3181287400000000 ]
mass: 15.999400
- symbol: O # 100
coordinates: [ 0.5577775900000000, 0.6562799100000000, 0.8181287400000000 ]
mass: 15.999400
- symbol: O # 101
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.9971022800000000 ]
mass: 15.999400
- symbol: O # 102
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7471022800000000 ]
mass: 15.999400
- symbol: O # 103
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.4971022800000000 ]
mass: 15.999400
- symbol: O # 104
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7471022800000000 ]
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
- 101
- 102
- 103
- 104
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.