Materials id 12295 / Sr3La2(BO3)4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-12295-band.png

Phonon DOS

../../_images/mp-12295-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12295-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     7.2867225099999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.8390677600000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.6736033600000013 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.9856300700000000,  0.8708239000000000,  0.0469342400000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.0143699300000000,  0.1291761000000000,  0.5469342400000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.5143699300000000,  0.3708239000000000,  0.5469342400000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.4856300700000000,  0.6291761000000000,  0.0469342400000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.2708300000000000,  0.8589690800000001,  0.5497831500000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.7291700000000000,  0.1410309200000000,  0.0497831500000000 ]
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- symbol: B  # 7
  coordinates: [  0.2291700000000000,  0.3589690800000000,  0.0497831500000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7708300000000000,  0.6410309199999999,  0.5497831500000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.3400785200000000,  0.9399827300000000,  0.2584901800000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6599214799999999,  0.0600172700000000,  0.7584901800000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.1599214800000000,  0.4399827300000000,  0.7584901800000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8400785200000001,  0.5600172700000000,  0.2584901800000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3292917000000000,  0.9506969400000000,  0.8421155800000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.6707083000000000,  0.0493030600000000,  0.3421155800000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1707083000000000,  0.4506969400000000,  0.3421155800000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8292917000000000,  0.5493030600000000,  0.8421155800000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.3853652500000000,  0.7621405000000000,  0.0441714800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6146347500000000,  0.2378595000000000,  0.5441714800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1146347500000000,  0.2621405000000000,  0.5441714800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8853652500000000,  0.7378595000000000,  0.0441714800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0467904900000000,  0.9283207200000000,  0.1196330200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9532095100000000,  0.0716792800000000,  0.6196330200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4532095100000000,  0.4283207200000000,  0.6196330200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5467904900000000,  0.5716792800000000,  0.1196330200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0395814100000000,  0.9432674900000000,  0.9760233100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9604185900000000,  0.0567325100000000,  0.4760233100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4604185900000000,  0.4432674900000000,  0.4760233100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5395814100000000,  0.5567325100000000,  0.9760233100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2293463800000000,  0.7840503300000000,  0.6195343800000001 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7706536200000000,  0.2159496700000000,  0.1195343800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2706536200000000,  0.2840503300000000,  0.1195343800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7293463800000000,  0.7159496700000000,  0.6195343800000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2396402300000000,  0.7826637300000000,  0.4780641700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7603597700000000,  0.2173362700000000,  0.9780641700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2603597700000000,  0.2826637300000000,  0.9780641700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7396402300000000,  0.7173362700000000,  0.4780641700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6447445400000000,  0.0025119800000000,  0.0492653600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3552554600000000,  0.9974880200000000,  0.5492653600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8552554600000000,  0.5025119800000000,  0.5492653600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1447445400000000,  0.4974880200000000,  0.0492653600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2094276900000000,  0.9722467700000000,  0.3165857900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7905723099999999,  0.0277532300000000,  0.8165857900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2905723100000000,  0.4722467700000000,  0.8165857900000000 ]
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- symbol: O  # 44
  coordinates: [  0.7094276900000001,  0.5277532300000000,  0.3165857900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4185672200000000,  0.7962761800000000,  0.2566599100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5814327800000000,  0.2037238200000000,  0.7566599100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0814327800000000,  0.2962761800000000,  0.7566599100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9185672200000000,  0.7037238200000000,  0.2566599100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6111244900000000,  0.9572426600000000,  0.7001972600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3888755100000000,  0.0427573400000000,  0.2001972600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8888755100000000,  0.4572426600000000,  0.2001972600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1111244900000000,  0.5427573400000000,  0.7001972600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8070099500000000,  0.0091567600000000,  0.2883310700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1929900500000000,  0.9908432400000000,  0.7883310700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6929900500000000,  0.5091567600000000,  0.7883310700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3070099500000000,  0.4908432400000000,  0.2883310700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3990816500000000,  0.8065967700000000,  0.8453050700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6009183500000000,  0.1934032300000000,  0.3453050700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1009183500000000,  0.3065967700000000,  0.3453050700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8990816500000000,  0.6934032300000000,  0.8453050700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6150891500000000,  0.9396998200000000,  0.3975622600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3849108500000000,  0.0603001800000000,  0.8975622599999999 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8849108500000000,  0.4396998200000000,  0.8975622599999999 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1150891500000000,  0.5603001800000000,  0.3975622600000000 ]
  mass: 15.999400
- symbol: Sr # 65
  coordinates: [  0.6819161400000000,  0.8477033800000000,  0.9248566400000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.3180838600000000,  0.1522966200000000,  0.4248566400000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.8180838600000000,  0.3477033800000000,  0.4248566400000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.1819161400000000,  0.6522966200000000,  0.9248566400000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.9616429100000000,  0.8272069500000000,  0.7192018800000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.0383570900000000,  0.1727930500000000,  0.2192018800000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.5383570900000000,  0.3272069500000000,  0.2192018800000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.4616429100000000,  0.6727930500000000,  0.7192018800000000 ]
  mass: 87.620000
- symbol: Sr # 73
  coordinates: [  0.6957411800000000,  0.8511226500000000,  0.1723487900000000 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.3042588200000000,  0.1488773500000000,  0.6723487900000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.8042588200000000,  0.3511226500000000,  0.6723487900000000 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.1957411800000000,  0.6488773500000000,  0.1723487900000000 ]
  mass: 87.620000
- symbol: La # 77
  coordinates: [  0.9652844500000000,  0.8293340800000000,  0.3804557400000000 ]
  mass: 138.905470
- symbol: La # 78
  coordinates: [  0.0347155500000000,  0.1706659200000000,  0.8804557400000000 ]
  mass: 138.905470
- symbol: La # 79
  coordinates: [  0.5347155500000000,  0.3293340800000000,  0.8804557400000000 ]
  mass: 138.905470
- symbol: La # 80
  coordinates: [  0.4652844500000000,  0.6706659200000000,  0.3804557400000000 ]
  mass: 138.905470
- symbol: La # 81
  coordinates: [  0.6795598600000000,  0.9648215999999999,  0.5524806600000000 ]
  mass: 138.905470
- symbol: La # 82
  coordinates: [  0.3204401400000000,  0.0351784000000000,  0.0524806600000000 ]
  mass: 138.905470
- symbol: La # 83
  coordinates: [  0.8204401400000000,  0.4648216000000000,  0.0524806600000000 ]
  mass: 138.905470
- symbol: La # 84
  coordinates: [  0.1795598600000000,  0.5351784000000001,  0.5524806600000000 ]
  mass: 138.905470
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.

license