mp-4855-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.9960930000000001, -0.0000000200000000, 0.0000000000000000 ] # a
- [ -6.9980464700000002, 12.1209720999999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.3389492300000008 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.1412812500000000, 0.4542941300000000, 0.7509891200000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.5457058700000000, 0.6869871300000000, 0.7509891200000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.3130128700000000, 0.8587187500000000, 0.7509891200000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.1920520900000000, 0.2123725400000000, 0.9156775400000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.7876274599999999, 0.9796795400000000, 0.9156775400000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.0203204600000000, 0.8079479100000000, 0.9156775400000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.4751156600000000, 0.1250790700000000, 0.7478996700000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.8749209300000000, 0.3500365900000000, 0.7478996700000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.6499634100000000, 0.5248843399999999, 0.7478996700000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.8582176800000000, 0.5415875999999999, 0.9187669900000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.4584124000000000, 0.3166300800000000, 0.9187669900000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.6833699200000000, 0.1417823200000000, 0.9187669900000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.8079479100000000, 0.7876274599999999, 0.0843224600000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.2123725400000000, 0.0203204600000000, 0.0843224600000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.9796795400000000, 0.1920520900000000, 0.0843224600000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.8587187500000000, 0.5457058700000000, 0.2490108800000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.4542941300000000, 0.3130128700000000, 0.2490108800000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.6869871300000000, 0.1412812500000000, 0.2490108800000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.1417823200000000, 0.4584124000000000, 0.0812330100000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.5415875999999999, 0.6833699200000000, 0.0812330100000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.3166300800000000, 0.8582176800000000, 0.0812330100000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.5248843399999999, 0.8749209300000000, 0.2521003300000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.1250790700000000, 0.6499634100000000, 0.2521003300000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.3500365900000000, 0.4751156600000000, 0.2521003300000000 ]
mass: 6.941000
- symbol: Li # 25
coordinates: [ 0.4746145800000000, 0.1209608000000000, 0.4176557900000000 ]
mass: 6.941000
- symbol: Li # 26
coordinates: [ 0.8790392000000000, 0.3536537900000000, 0.4176557900000000 ]
mass: 6.941000
- symbol: Li # 27
coordinates: [ 0.6463462100000000, 0.5253854200000000, 0.4176557900000000 ]
mass: 6.941000
- symbol: Li # 28
coordinates: [ 0.5253854200000000, 0.8790392000000000, 0.5823442100000000 ]
mass: 6.941000
- symbol: Li # 29
coordinates: [ 0.1209608000000000, 0.6463462100000000, 0.5823442100000000 ]
mass: 6.941000
- symbol: Li # 30
coordinates: [ 0.3536537900000000, 0.4746145800000000, 0.5823442100000000 ]
mass: 6.941000
- symbol: Li # 31
coordinates: [ 0.8084489900000000, 0.7917457300000000, 0.4145663400000000 ]
mass: 6.941000
- symbol: Li # 32
coordinates: [ 0.2082542700000000, 0.0167032500000000, 0.4145663400000000 ]
mass: 6.941000
- symbol: Li # 33
coordinates: [ 0.9832967500000001, 0.1915510100000000, 0.4145663400000000 ]
mass: 6.941000
- symbol: Li # 34
coordinates: [ 0.1915510100000000, 0.2082542700000000, 0.5854336600000000 ]
mass: 6.941000
- symbol: Li # 35
coordinates: [ 0.7917457300000000, 0.9832967500000001, 0.5854336600000000 ]
mass: 6.941000
- symbol: Li # 36
coordinates: [ 0.0167032500000000, 0.8084489900000000, 0.5854336600000000 ]
mass: 6.941000
- symbol: O # 37
coordinates: [ 0.8754284800000000, 0.4126487600000000, 0.9356328300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7459820900000000, 0.2038869500000000, 0.7310338400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4579048600000000, 0.2540179100000000, 0.7310338400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7961130500000000, 0.5420951400000000, 0.7310338400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5873512400000001, 0.4627797200000000, 0.9356328300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8817302600000000, 0.4369801000000000, 0.5833114500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4516030800000000, 0.2296865700000000, 0.0833552200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.7703134300000000, 0.2219165100000000, 0.0833552200000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7780834900000000, 0.5483969200000000, 0.0833552200000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.6546848000000000, 0.9918103400000000, 0.9146956200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5630199000000000, 0.4447501600000000, 0.5833114500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5552498400000000, 0.1182697400000000, 0.5833114500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.6786485300000000, 0.6748563200000000, 0.7519710500000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.3251436800000000, 0.0037921900000000, 0.7519710500000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.9962078100000000, 0.3213514700000000, 0.7519710500000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.4152223600000000, 0.5393649900000000, 0.7715402700000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.0081896600000000, 0.6628744800000000, 0.9146956200000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3371255200000000, 0.3453152000000000, 0.9146956200000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8726983300000000, 0.7908093400000000, 0.8951264000000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2091906600000000, 0.0818890300000000, 0.8951264000000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.9181109700000000, 0.1273016700000000, 0.8951264000000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.4606350100000000, 0.8758573300000000, 0.7715402700000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.1241426700000000, 0.5847776400000000, 0.7715402700000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.5372202800000000, 0.1245715200000000, 0.9356328300000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.5420951400000000, 0.7459820900000000, 0.2689661600000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.4126487600000000, 0.5372202800000000, 0.0643671700000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.1245715200000000, 0.5873512400000001, 0.0643671700000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.4627797200000000, 0.8754284800000000, 0.0643671700000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.2540179100000000, 0.7961130500000000, 0.2689661600000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.5483969200000000, 0.7703134300000000, 0.9166447800000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.1182697400000000, 0.5630199000000000, 0.4166885500000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.4369801000000000, 0.5552498400000000, 0.4166885500000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.4447501600000000, 0.8817302600000000, 0.4166885500000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.3213514700000000, 0.3251436800000000, 0.2480289500000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.2296865700000000, 0.7780834900000000, 0.9166447800000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.2219165100000000, 0.4516030800000000, 0.9166447800000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.3453152000000000, 0.0081896600000000, 0.0853043800000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.9918103400000000, 0.3371255200000000, 0.0853043800000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.6628744800000000, 0.6546848000000000, 0.0853043800000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.0818890300000000, 0.8726983300000000, 0.1048736000000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.6748563200000000, 0.9962078100000000, 0.2480289500000000 ]
mass: 15.999400
- symbol: O # 78
coordinates: [ 0.0037921900000000, 0.6786485300000000, 0.2480289500000000 ]
mass: 15.999400
- symbol: O # 79
coordinates: [ 0.5393649900000000, 0.1241426700000000, 0.2284597300000000 ]
mass: 15.999400
- symbol: O # 80
coordinates: [ 0.8758573300000000, 0.4152223600000000, 0.2284597300000000 ]
mass: 15.999400
- symbol: O # 81
coordinates: [ 0.5847776400000000, 0.4606350100000000, 0.2284597300000000 ]
mass: 15.999400
- symbol: O # 82
coordinates: [ 0.1273016700000000, 0.2091906600000000, 0.1048736000000000 ]
mass: 15.999400
- symbol: O # 83
coordinates: [ 0.7908093400000000, 0.9181109700000000, 0.1048736000000000 ]
mass: 15.999400
- symbol: O # 84
coordinates: [ 0.2038869500000000, 0.4579048600000000, 0.2689661600000000 ]
mass: 15.999400
- symbol: O # 85
coordinates: [ 0.2087618100000000, 0.0793154200000000, 0.6022995000000000 ]
mass: 15.999400
- symbol: O # 86
coordinates: [ 0.0793154200000000, 0.8705536100000000, 0.3977005000000000 ]
mass: 15.999400
- symbol: O # 87
coordinates: [ 0.7912381900000000, 0.9206845800000000, 0.3977005000000000 ]
mass: 15.999400
- symbol: O # 88
coordinates: [ 0.1294463900000000, 0.2087618100000000, 0.3977005000000000 ]
mass: 15.999400
- symbol: O # 89
coordinates: [ 0.9206845800000000, 0.1294463900000000, 0.6022995000000000 ]
mass: 15.999400
- symbol: O # 90
coordinates: [ 0.2150635900000000, 0.1036467700000000, 0.2499781200000000 ]
mass: 15.999400
- symbol: O # 91
coordinates: [ 0.7849364100000000, 0.8963532300000000, 0.7500218800000000 ]
mass: 15.999400
- symbol: O # 92
coordinates: [ 0.1036467700000000, 0.8885831800000000, 0.7500218800000000 ]
mass: 15.999400
- symbol: O # 93
coordinates: [ 0.1114168200000000, 0.2150635900000000, 0.7500218800000000 ]
mass: 15.999400
- symbol: O # 94
coordinates: [ 0.9880181300000000, 0.6584770100000000, 0.5813622800000000 ]
mass: 15.999400
- symbol: O # 95
coordinates: [ 0.8963532300000000, 0.1114168200000000, 0.2499781200000000 ]
mass: 15.999400
- symbol: O # 96
coordinates: [ 0.8885831800000000, 0.7849364100000000, 0.2499781200000000 ]
mass: 15.999400
- symbol: O # 97
coordinates: [ 0.0119818700000000, 0.3415229900000000, 0.4186377200000000 ]
mass: 15.999400
- symbol: O # 98
coordinates: [ 0.6584770100000000, 0.6704588600000000, 0.4186377200000000 ]
mass: 15.999400
- symbol: O # 99
coordinates: [ 0.3295411400000000, 0.9880181300000000, 0.4186377200000000 ]
mass: 15.999400
- symbol: O # 100
coordinates: [ 0.7485557000000000, 0.2060316600000000, 0.4382069300000000 ]
mass: 15.999400
- symbol: O # 101
coordinates: [ 0.3415229900000000, 0.3295411400000000, 0.5813622800000000 ]
mass: 15.999400
- symbol: O # 102
coordinates: [ 0.6704588600000000, 0.0119818700000000, 0.5813622800000000 ]
mass: 15.999400
- symbol: O # 103
coordinates: [ 0.2060316600000000, 0.4574760000000000, 0.5617930700000000 ]
mass: 15.999400
- symbol: O # 104
coordinates: [ 0.5425240000000000, 0.7485557000000000, 0.5617930700000000 ]
mass: 15.999400
- symbol: O # 105
coordinates: [ 0.2514443000000000, 0.7939683400000001, 0.5617930700000000 ]
mass: 15.999400
- symbol: O # 106
coordinates: [ 0.7939683400000001, 0.5425240000000000, 0.4382069300000000 ]
mass: 15.999400
- symbol: O # 107
coordinates: [ 0.4574760000000000, 0.2514443000000000, 0.4382069300000000 ]
mass: 15.999400
- symbol: O # 108
coordinates: [ 0.8705536100000000, 0.7912381900000000, 0.6022995000000000 ]
mass: 15.999400
- symbol: Se # 109
coordinates: [ 0.4689666400000000, 0.1206015800000000, 0.0831253900000000 ]
mass: 78.960000
- symbol: Se # 110
coordinates: [ 0.6816983900000000, 0.1356333100000000, 0.5835412800000001 ]
mass: 78.960000
- symbol: Se # 111
coordinates: [ 0.4539349200000000, 0.3183016100000000, 0.5835412800000001 ]
mass: 78.960000
- symbol: Se # 112
coordinates: [ 0.8643666900000000, 0.5460650800000000, 0.5835412800000001 ]
mass: 78.960000
- symbol: Se # 113
coordinates: [ 0.6516349400000000, 0.5310333600000000, 0.0831253900000000 ]
mass: 78.960000
- symbol: Se # 114
coordinates: [ 0.8793984200000000, 0.3483650600000000, 0.0831253900000000 ]
mass: 78.960000
- symbol: Se # 115
coordinates: [ 0.1356333100000000, 0.4539349200000000, 0.4164587200000000 ]
mass: 78.960000
- symbol: Se # 116
coordinates: [ 0.3483650600000000, 0.4689666400000000, 0.9168746100000000 ]
mass: 78.960000
- symbol: Se # 117
coordinates: [ 0.1206015800000000, 0.6516349400000000, 0.9168746100000000 ]
mass: 78.960000
- symbol: Se # 118
coordinates: [ 0.5310333600000000, 0.8793984200000000, 0.9168746100000000 ]
mass: 78.960000
- symbol: Se # 119
coordinates: [ 0.3183016100000000, 0.8643666900000000, 0.4164587200000000 ]
mass: 78.960000
- symbol: Se # 120
coordinates: [ 0.5460650800000000, 0.6816983900000000, 0.4164587200000000 ]
mass: 78.960000
- symbol: Se # 121
coordinates: [ 0.8022999800000000, 0.7872682500000000, 0.7497920500000000 ]
mass: 78.960000
- symbol: Se # 122
coordinates: [ 0.0150317200000000, 0.8022999800000000, 0.2502079500000000 ]
mass: 78.960000
- symbol: Se # 123
coordinates: [ 0.7872682500000000, 0.9849682800000000, 0.2502079500000000 ]
mass: 78.960000
- symbol: Se # 124
coordinates: [ 0.1977000200000000, 0.2127317500000000, 0.2502079500000000 ]
mass: 78.960000
- symbol: Se # 125
coordinates: [ 0.9849682800000000, 0.1977000200000000, 0.7497920500000000 ]
mass: 78.960000
- symbol: Se # 126
coordinates: [ 0.2127317500000000, 0.0150317200000000, 0.7497920500000000 ]
mass: 78.960000
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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
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.