Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 4
Phonon raw data: mp-6249-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6249/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
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.