mp-6249-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2267132500000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.7738889699999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 16.5706607800000008 ] # c
points:
- symbol: B # 1
coordinates: [ 0.4869813000000000, 0.3710269700000000, 0.0349718900000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.5130187000000000, 0.6289730300000000, 0.5349718900000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.0130187000000000, 0.8710269700000000, 0.5349718900000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.9869813000000000, 0.1289730300000000, 0.0349718900000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.7723131300000000, 0.3565394900000000, 0.5387712500000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.2276868700000000, 0.6434605100000000, 0.0387712500000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.7276868700000000, 0.8565394900000000, 0.0387712500000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.2723131300000000, 0.1434605100000000, 0.5387712500000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.8410648100000000, 0.4369866200000000, 0.2481158000000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.1589351900000000, 0.5630133800000000, 0.7481158000000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.6589351900000000, 0.9369866200000000, 0.7481158000000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.3410648100000000, 0.0630133800000000, 0.2481158000000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.8277609900000000, 0.4517465900000000, 0.8322728500000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.1722390100000000, 0.5482534100000001, 0.3322728500000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.6722390100000000, 0.9517465899999999, 0.3322728500000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.3277609900000000, 0.0482534100000000, 0.8322728500000000 ]
mass: 10.811000
- symbol: O # 17
coordinates: [ 0.8862537800000000, 0.2627869900000000, 0.0314929300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1137462200000000, 0.7372130099999999, 0.5314929300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6137462200000000, 0.7627869900000001, 0.5314929300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3862537800000000, 0.2372130100000000, 0.0314929300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5499992600000000, 0.4278287600000000, 0.1081003700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4500007400000000, 0.5721712400000000, 0.6081003699999999 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9500007400000000, 0.9278287600000000, 0.6081003699999999 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0499992600000000, 0.0721712400000000, 0.1081003700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5410065600000000, 0.4471805500000000, 0.9643933200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4589934400000000, 0.5528194500000000, 0.4643933200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9589934400000000, 0.9471805500000000, 0.4643933200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0410065600000000, 0.0528194500000000, 0.9643933200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7245219300000000, 0.2803625500000000, 0.6079464100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2754780700000000, 0.7196374500000000, 0.1079464100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7754780700000000, 0.7803625500000000, 0.1079464100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2245219300000000, 0.2196374500000000, 0.6079464100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7423907700000000, 0.2800334900000000, 0.4663484900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2576092300000000, 0.7199665100000000, 0.9663484900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7576092300000000, 0.7800334900000000, 0.9663484900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2423907700000000, 0.2199665100000000, 0.4663484900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1405274800000000, 0.5052529100000001, 0.0393457800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8594725200000000, 0.4947470900000000, 0.5393457800000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3594725200000000, 0.0052529100000000, 0.5393457800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6405274800000000, 0.9947470899999999, 0.0393457800000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7090522200000000, 0.4693921500000000, 0.3064296100000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2909477800000000, 0.5306078500000000, 0.8064296100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.7909477800000000, 0.9693921500000000, 0.8064296100000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.2090522200000000, 0.0306078500000000, 0.3064296100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9235138100000000, 0.2938085200000000, 0.2477988500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0764861900000000, 0.7061914800000000, 0.7477988500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5764861900000000, 0.7938085200000000, 0.7477988500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4235138100000000, 0.2061914800000000, 0.2477988500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.1128192800000000, 0.4615642200000000, 0.6879650700000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.8871807200000000, 0.5384357800000000, 0.1879650700000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.3871807200000000, 0.9615642200000000, 0.1879650700000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.6128192800000000, 0.0384357800000000, 0.6879650700000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.3105945700000000, 0.5058307800000000, 0.2793706800000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.6894054300000000, 0.4941692200000000, 0.7793706800000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.1894054300000000, 0.0058307800000000, 0.7793706800000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.8105945700000000, 0.9941692200000000, 0.2793706800000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.8967502700000000, 0.3061386400000000, 0.8339674700000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1032497300000000, 0.6938613600000000, 0.3339674700000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.6032497300000000, 0.8061386400000000, 0.3339674700000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.3967502700000000, 0.1938613600000000, 0.8339674700000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.1121308200000000, 0.4395338700000000, 0.3883275800000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.8878691800000000, 0.5604661300000000, 0.8883275800000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.3878691800000000, 0.9395338700000000, 0.8883275800000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.6121308200000000, 0.0604661300000000, 0.3883275800000000 ]
mass: 15.999400
- symbol: Sr # 65
coordinates: [ 0.1792660700000000, 0.3500177300000000, 0.9140158800000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.8207339299999999, 0.6499822700000000, 0.4140158800000000 ]
mass: 87.620000
- symbol: Sr # 67
coordinates: [ 0.3207339300000000, 0.8500177300000000, 0.4140158800000000 ]
mass: 87.620000
- symbol: Sr # 68
coordinates: [ 0.6792660700000001, 0.1499822700000000, 0.9140158800000000 ]
mass: 87.620000
- symbol: Sr # 69
coordinates: [ 0.4588399400000000, 0.3299102100000000, 0.7083606900000000 ]
mass: 87.620000
- symbol: Sr # 70
coordinates: [ 0.5411600600000001, 0.6700897900000000, 0.2083606900000000 ]
mass: 87.620000
- symbol: Sr # 71
coordinates: [ 0.0411600600000000, 0.8299102100000000, 0.2083606900000000 ]
mass: 87.620000
- symbol: Sr # 72
coordinates: [ 0.9588399399999999, 0.1700897900000000, 0.7083606900000000 ]
mass: 87.620000
- symbol: Sr # 73
coordinates: [ 0.1959830900000000, 0.3501767100000000, 0.1616406000000000 ]
mass: 87.620000
- symbol: Sr # 74
coordinates: [ 0.8040169100000000, 0.6498232900000001, 0.6616406000000000 ]
mass: 87.620000
- symbol: Sr # 75
coordinates: [ 0.3040169100000000, 0.8501767099999999, 0.6616406000000000 ]
mass: 87.620000
- symbol: Sr # 76
coordinates: [ 0.6959830900000000, 0.1498232900000000, 0.1616406000000000 ]
mass: 87.620000
- symbol: Nd # 77
coordinates: [ 0.4674329000000000, 0.3283633600000000, 0.3707473300000000 ]
mass: 144.242000
- symbol: Nd # 78
coordinates: [ 0.5325671000000000, 0.6716366400000000, 0.8707473300000000 ]
mass: 144.242000
- symbol: Nd # 79
coordinates: [ 0.0325671000000000, 0.8283633600000000, 0.8707473300000000 ]
mass: 144.242000
- symbol: Nd # 80
coordinates: [ 0.9674329000000000, 0.1716366400000000, 0.3707473300000000 ]
mass: 144.242000
- symbol: Nd # 81
coordinates: [ 0.1814132100000000, 0.4646136900000000, 0.5407671500000000 ]
mass: 144.242000
- symbol: Nd # 82
coordinates: [ 0.8185867900000000, 0.5353863100000000, 0.0407671500000000 ]
mass: 144.242000
- symbol: Nd # 83
coordinates: [ 0.3185867900000000, 0.9646136900000000, 0.0407671500000000 ]
mass: 144.242000
- symbol: Nd # 84
coordinates: [ 0.6814132100000000, 0.0353863100000000, 0.5407671500000000 ]
mass: 144.242000
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
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.